1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene

C32H32F8 — CID 139711119

IUPAC1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
SMILESCCCCC1CCCCC1(C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C32H32F8/c1-3-5-13-21-14-9-10-17-31(21,32(38,39)40)23(4-2)26-29(36)27(34)25(28(35)30(26)37)22-16-15-20(18-24(22)33)19-11-7-6-8-12-19/h6-8,11-12,15-16,18,21,23H,3-5,9-10,13-14,17H2,1-2H3
InChIKeyGGPXYXSPFUXWAL-UHFFFAOYSA-N
MW568.59 g/mol
LogP11.14
Rot. Bonds8

About 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene

1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene (PubChem CID 139711119) has the molecular formula C32H32F8 and a molecular weight of 568.59 g/mol. Its IUPAC name is 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
PubChem CID139711119
Molecular FormulaC32H32F8
Molecular Weight568.59 g/mol
Exact Mass568.24
IUPAC Name1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
SMILESCCCCC1CCCCC1(C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2F)c(F)c1F)C(F)(F)F
InChIInChI=1S/C32H32F8/c1-3-5-13-21-14-9-10-17-31(21,32(38,39)40)23(4-2)26-29(36)27(34)25(28(35)30(26)37)22-16-15-20(18-24(22)33)19-11-7-6-8-12-19/h6-8,11-12,15-16,18,21,23H,3-5,9-10,13-14,17H2,1-2H3
InChIKeyGGPXYXSPFUXWAL-UHFFFAOYSA-N
XLogP11.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
CID 139711135
1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
CID 139711141
1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
CID 139711170
1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001920
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149
5-[1-(2-butyl-2-fluorocyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711127
9-(1-cyclohexyl-1-cyclopenta-2,4-dien-1-ylpentyl)-2,7-diphenyl-9H-fluorene
CID 175228506
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-butyl-1-(hydroxymethyl)cyclohexyl]methanol
CID 18784276
4-[4-[2-(4-butylcyclohexyl)propyl]phenyl]-1,2-difluorobenzene
CID 139708761

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene?
The IUPAC name of 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene (CID 139711119) is 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene.
What is the SMILES notation for 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene?
The canonical SMILES for 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene is CCCCC1CCCCC1(C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2F)c(F)c1F)C(F)(F)F.
What is the InChIKey of 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene?
The InChIKey is GGPXYXSPFUXWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F8/c1-3-5-13-21-14-9-10-17-31(21,32(38,39)40)23(4-2)26-29(36)27(34)25(28(35)30(26)37)22-16-15-20(18-24(22)33)19-11-7-6-8-12-19/h6-8,11-12,15-16,18,21,23H,3-5,9-10,13-14,17H2,1-2H3.
What are the key properties of 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene?
1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene has a molecular weight of 568.59 g/mol, XLogP of 11.14, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene is sourced from PubChem (CID 139711119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).