(1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol

C₁₆H₁₂Cl₂F₂N₂O₆CAS 1292836-20-4437.18 g/mol

Open in Covalent MOL file

Alcohol Halogen Nitro Tertiary Amine

Properties

Molecular formula: C₁₆H₁₂Cl₂F₂N₂O₆
Molar mass: 437.18 g/mol
Exact mass: 436.0040 Da
logP: 4.64Crippen estimate
Polar surface area: 126.7 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7

Identifiers

CAS number

1292836-20-4

SMILES

O=[N+]([O-])c1cc([C@@H](O)CC[C@H](O)c2cc([N+](=O)[O-])c(Cl)cc2F)c(F)cc1Cl

InChIKey

CAXZNRBDCSSKBX-HOTGVXAUSA-N

InChI

InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1

Weigh it out

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

Names and synonyms

2 names

1,4-Butanediol, 1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-, (1S,4S)-
(1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol

Work with (1S,4S)-1,4-Bis(4-chloro-2-fluoro-5-nitrophenyl)-1,4-butanediol

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

Elsewhere

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