1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene

C25H37F3O — CID 130352196

IUPAC1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
SMILESCCCC1CCC(OCC2CCC(c3ccc(CCCF)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C25H37F3O/c1-2-4-20-10-15-24(25(27,28)17-20)29-18-21-8-13-23(14-9-21)22-11-6-19(7-12-22)5-3-16-26/h6-7,11-12,20-21,23-24H,2-5,8-10,13-18H2,1H3
InChIKeyVCMCHSJUUVVIOO-UHFFFAOYSA-N
MW410.56 g/mol
LogP7.48
Rot. Bonds9

About 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene

1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene (PubChem CID 130352196) has the molecular formula C25H37F3O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene.

Molecular Properties

Compound Name1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
PubChem CID130352196
Molecular FormulaC25H37F3O
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
SMILESCCCC1CCC(OCC2CCC(c3ccc(CCCF)cc3)CC2)C(F)(F)C1
InChIInChI=1S/C25H37F3O/c1-2-4-20-10-15-24(25(27,28)17-20)29-18-21-8-13-23(14-9-21)22-11-6-19(7-12-22)5-3-16-26/h6-7,11-12,20-21,23-24H,2-5,8-10,13-18H2,1H3
InChIKeyVCMCHSJUUVVIOO-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(4-but-3-enyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-butylbenzene
CID 130352091
1-(5-fluoropentyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 21265136
1-[(1R,4S)-2,2-difluoro-4-propylcyclohexyl]-4-propylbenzene
CID 67878604
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[(4-ethenyl-3,3-difluorocyclohexyl)methoxy]cyclohexyl]-4-pentylbenzene
CID 130352067
1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-pentyl-4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzene
CID 19739235
1-[4-(2,2-difluoro-4-propylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 130352162

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene?
The IUPAC name of 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene (CID 130352196) is 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene.
What is the SMILES notation for 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene?
The canonical SMILES for 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene is CCCC1CCC(OCC2CCC(c3ccc(CCCF)cc3)CC2)C(F)(F)C1.
What is the InChIKey of 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene?
The InChIKey is VCMCHSJUUVVIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O/c1-2-4-20-10-15-24(25(27,28)17-20)29-18-21-8-13-23(14-9-21)22-11-6-19(7-12-22)5-3-16-26/h6-7,11-12,20-21,23-24H,2-5,8-10,13-18H2,1H3.
What are the key properties of 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene?
1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene has a molecular weight of 410.56 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene is sourced from PubChem (CID 130352196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).