1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene

C29H35F5 — CID 18344050

IUPAC1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene
SMILESCCCc1ccc(C2CCC(C3CCC(C(F)(F)Cc4ccc(F)c(F)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C29H35F5/c1-2-3-19-4-14-25(27(31)16-19)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29(33,34)18-20-5-15-26(30)28(32)17-20/h4-5,14-17,21-24H,2-3,6-13,18H2,1H3
InChIKeyVSXDJUYCIRBJQO-UHFFFAOYSA-N
MW478.59 g/mol
LogP9.01
Rot. Bonds7

About 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene

1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene (PubChem CID 18344050) has the molecular formula C29H35F5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene
PubChem CID18344050
Molecular FormulaC29H35F5
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Name1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene
SMILESCCCc1ccc(C2CCC(C3CCC(C(F)(F)Cc4ccc(F)c(F)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C29H35F5/c1-2-3-19-4-14-25(27(31)16-19)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29(33,34)18-20-5-15-26(30)28(32)17-20/h4-5,14-17,21-24H,2-3,6-13,18H2,1H3
InChIKeyVSXDJUYCIRBJQO-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene with MolForge

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Related Compounds

2-fluoro-1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18344256
1-(difluoromethoxy)-4-[2,2-difluoro-2-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344097
4-(2-fluoro-4-propylphenyl)oxane
CID 153081672
1-(4-ethenylcyclohexyl)-2-fluoro-4-propylbenzene
CID 71422815
1,2-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]benzene
CID 19892612
1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
CID 58140601
1,2-difluoro-4-propylbenzene;methane
CID 160697343
1-(3,4-difluorophenyl)-4-[2,2-difluoro-2-(4-propylcyclohexyl)ethyl]-2-fluorobenzene
CID 18343984
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
1-[2,2-difluoro-2-[3-fluoro-4-[4-[4-(3,3,3-trifluoroprop-1-enyl)cyclohexyl]cyclohexyl]phenoxy]ethoxy]-2-fluoro-4-propylbenzene
CID 123623373
1-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118601479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene?
The IUPAC name of 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene (CID 18344050) is 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene.
What is the SMILES notation for 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene?
The canonical SMILES for 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene is CCCc1ccc(C2CCC(C3CCC(C(F)(F)Cc4ccc(F)c(F)c4)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene?
The InChIKey is VSXDJUYCIRBJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5/c1-2-3-19-4-14-25(27(31)16-19)23-8-6-21(7-9-23)22-10-12-24(13-11-22)29(33,34)18-20-5-15-26(30)28(32)17-20/h4-5,14-17,21-24H,2-3,6-13,18H2,1H3.
What are the key properties of 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene?
1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene has a molecular weight of 478.59 g/mol, XLogP of 9.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3,4-difluorophenyl)-1,1-difluoroethyl]cyclohexyl]cyclohexyl]-2-fluoro-4-propylbenzene is sourced from PubChem (CID 18344050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).