1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

C₁₀H₁₃F₃N₄CAS 238403-48-0246.24 g/mol

Open in Covalent MOL file

Alkyl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₁₀H₁₃F₃N₄
Molar mass: 246.24 g/mol
Exact mass: 246.1092 Da
logP: 1.30Crippen estimate
Polar surface area: 41.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

238403-48-0

SMILES

C1CNCCN(C1)C2=NC=CC(=N2)C(F)(F)F

InChIKey

XVAZHAVSZFQOOQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-[4-(Trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine179756-91-389 % similar Pyrimidinylpiperazine20980-22-745 % similar 1-[3-(Trifluoromethyl)-2-pyridinyl]piperazine87394-63-645 % similar 1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane231953-40-544 % similar 1-(5-Trifluoromethyl-pyridin-2-yl)-piperazine132834-58-343 % similar 1-[2-(Trifluoromethyl)phenyl]piperazine63854-31-942 % similar Pyridinylpiperazine34803-66-242 % similar 2-(1-Piperazinyl)pyrimidine dihydrochloride94021-22-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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