5-[Difluoro[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Methoxy]-1,2,3-Trifluorobenzene

CAS: 208338-50-5 | C22H29F5O

Loading 3D structure...

CAS Registry Number: 208338-50-5

Molecular Formula: C22H29F5O

Molecular Mass: 404.46 g/mol

5-[Difluoro[(Trans,Trans)-4′-Propyl[1,1′-Bicyclohexyl]-4-Yl]Methoxy]-1,2,3-Trifluorobenzene

Benzene, 5-[difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluoro-

5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene

3-HHXB(F,F)-F

CCQU 3F

3-Cy-Cy-CFFO-Ph3-F

CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1

InChI=1/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	404.46 g/mol	CAS Common Chemistry
	404.4630000000002 g/mol	RDKit
	404.21385664800005 g/mol	RDKit
Canonical SMILES	FC=1C=C(OC(F)(F)C2CCC(CC2)C3CCC(CCC)CC3)C=C(F)C1F	CAS Common Chemistry
InChI	InChI=1/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3/t14-,15-,16-,17-	CAS Common Chemistry
InChI Key	InChIKey=QCRXXWNFJYKLHB-GARHLSDINA-N	CAS Common Chemistry
Name	5-[Difluoro[(trans,trans)-4′-propyl[1,1′-bicyclohexyl]-4-yl]methoxy]-1,2,3-trifluorobenzene	CAS Common Chemistry
Heavy Atom Count	28	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	6	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	9.23 Å²	RDKit
LogP	7.488400000000006	RDKit
Molar Refractivity	97.69500000000005	RDKit