1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene

C25H31F3 — CID 58140601

IUPAC1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(c3ccc(CCC)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H31F3/c1-3-5-7-20-13-15-22(25(28)24(20)27)19-11-9-18(10-12-19)21-14-8-17(6-4-2)16-23(21)26/h8,13-16,18-19H,3-7,9-12H2,1-2H3
InChIKeyPMOTVIKJRVQFCY-UHFFFAOYSA-N
MW388.52 g/mol
LogP7.84
Rot. Bonds7

About 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene

1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene (PubChem CID 58140601) has the molecular formula C25H31F3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
PubChem CID58140601
Molecular FormulaC25H31F3
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene
SMILESCCCCc1ccc(C2CCC(c3ccc(CCC)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H31F3/c1-3-5-7-20-13-15-22(25(28)24(20)27)19-11-9-18(10-12-19)21-14-8-17(6-4-2)16-23(21)26/h8,13-16,18-19H,3-7,9-12H2,1-2H3
InChIKeyPMOTVIKJRVQFCY-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-[2-[4-(2-fluoro-4-pentylphenyl)cyclohexyl]ethyl]-4-propylbenzene
CID 58141062
4-(2-fluoro-4-propylphenyl)oxane
CID 153081672
1-(4-ethenylcyclohexyl)-2-fluoro-4-propylbenzene
CID 71422815
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-butyl-4-[4-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 70820686
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-propylphenyl)cyclohexyl]ethenyl]benzene
CID 77470247
1-butyl-4-[4-[(2,3-difluoro-4-propylphenoxy)methyl]cyclohexyl]-2,3-difluorobenzene
CID 58141449
1-(4-butylcyclohexyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 151687811
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-ethoxy-2,3-difluoro-4-[4-[(2-fluoro-4-propylphenyl)methoxy]cyclohexyl]benzene
CID 58141290
2-fluoro-1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18344256

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene (CID 58140601) is 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene is CCCCc1ccc(C2CCC(c3ccc(CCC)cc3F)CC2)c(F)c1F.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene?
The InChIKey is PMOTVIKJRVQFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3/c1-3-5-7-20-13-15-22(25(28)24(20)27)19-11-9-18(10-12-19)21-14-8-17(6-4-2)16-23(21)26/h8,13-16,18-19H,3-7,9-12H2,1-2H3.
What are the key properties of 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene?
1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene has a molecular weight of 388.52 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[4-(2-fluoro-4-propylphenyl)cyclohexyl]benzene is sourced from PubChem (CID 58140601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).