5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene

C31H35F3 — CID 139711149

IUPAC5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
SMILESCCCCC1CCCCC1C(CCF)c1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C31H35F3/c1-2-3-9-24-12-7-8-13-27(24)28(18-19-32)26-20-29(33)31(30(34)21-26)25-16-14-23(15-17-25)22-10-5-4-6-11-22/h4-6,10-11,14-17,20-21,24,27-28H,2-3,7-9,12-13,18-19H2,1H3
InChIKeyNPQNJTASOGRXRP-UHFFFAOYSA-N
MW464.62 g/mol
LogP9.74
Rot. Bonds9

About 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene

5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene (PubChem CID 139711149) has the molecular formula C31H35F3 and a molecular weight of 464.62 g/mol. Its IUPAC name is 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
PubChem CID139711149
Molecular FormulaC31H35F3
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
SMILESCCCCC1CCCCC1C(CCF)c1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C31H35F3/c1-2-3-9-24-12-7-8-13-27(24)28(18-19-32)26-20-29(33)31(30(34)21-26)25-16-14-23(15-17-25)22-10-5-4-6-11-22/h4-6,10-11,14-17,20-21,24,27-28H,2-3,7-9,12-13,18-19H2,1H3
InChIKeyNPQNJTASOGRXRP-UHFFFAOYSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
1-[3-fluoro-1-(2-propylcyclohexyl)propyl]-4-(4-phenylphenyl)benzene
CID 139711196
5-[1-(2-butyl-2-fluorocyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711127
1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene
CID 139711152
1-[1-(2-butylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711116
2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711110
2-ethoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711157
1-fluoro-4-[4-[3-(2-heptylcyclohexyl)propoxy]phenyl]benzene
CID 57204959
1-phenyl-4-[2-[1-(2-propylcyclohexyl)ethyl]phenyl]benzene
CID 139711027
(2-butylcyclopentyl)benzene
CID 20616758
1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
CID 139711141
1,3-difluoro-5-(4-methylcyclohexyl)-2-phenylbenzene
CID 18720868

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene?
The IUPAC name of 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene (CID 139711149) is 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene.
What is the SMILES notation for 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene?
The canonical SMILES for 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene is CCCCC1CCCCC1C(CCF)c1cc(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1.
What is the InChIKey of 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene?
The InChIKey is NPQNJTASOGRXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3/c1-2-3-9-24-12-7-8-13-27(24)28(18-19-32)26-20-29(33)31(30(34)21-26)25-16-14-23(15-17-25)22-10-5-4-6-11-22/h4-6,10-11,14-17,20-21,24,27-28H,2-3,7-9,12-13,18-19H2,1H3.
What are the key properties of 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene?
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene has a molecular weight of 464.62 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene is sourced from PubChem (CID 139711149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).