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

C31H31F7O — CID 139711170

IUPAC1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
SMILESCCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C31H31F7O/c1-3-10-22-13-8-9-18-30(22,39-31(36,37)38)23(4-2)25-28(34)26(32)24(27(33)29(25)35)21-16-14-20(15-17-21)19-11-6-5-7-12-19/h5-7,11-12,14-17,22-23H,3-4,8-10,13,18H2,1-2H3
InChIKeySNYCWKNIJCFSEM-UHFFFAOYSA-N
MW552.57 g/mol
LogP10.34
Rot. Bonds8

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

1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene (PubChem CID 139711170) has the molecular formula C31H31F7O and a molecular weight of 552.57 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
PubChem CID139711170
Molecular FormulaC31H31F7O
Molecular Weight552.57 g/mol
Exact Mass552.23
IUPAC Name1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
SMILESCCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C31H31F7O/c1-3-10-22-13-8-9-18-30(22,39-31(36,37)38)23(4-2)25-28(34)26(32)24(27(33)29(25)35)21-16-14-20(15-17-21)19-11-6-5-7-12-19/h5-7,11-12,14-17,22-23H,3-4,8-10,13,18H2,1-2H3
InChIKeySNYCWKNIJCFSEM-UHFFFAOYSA-N
XLogP10.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
CID 139711119
1,3-difluoro-2-[2-propyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001896
1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001920
1-fluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001907
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
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
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
2-propylcyclohexane-1,1-diol
CID 19352764
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene (CID 139711170) is 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene is CCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene?
The InChIKey is SNYCWKNIJCFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F7O/c1-3-10-22-13-8-9-18-30(22,39-31(36,37)38)23(4-2)25-28(34)26(32)24(27(33)29(25)35)21-16-14-20(15-17-21)19-11-6-5-7-12-19/h5-7,11-12,14-17,22-23H,3-4,8-10,13,18H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene?
1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene has a molecular weight of 552.57 g/mol, XLogP of 10.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene is sourced from PubChem (CID 139711170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).