1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene

C29H29F5O — CID 22941351

IUPAC1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(Oc4ccc(C(F)(F)F)cc4)c3C)cc2)CC1
InChIInChI=1S/C29H29F5O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-26(30)27(31)28(18(25)2)35-24-15-13-23(14-16-24)29(32,33)34/h9-17,19-20H,3-8H2,1-2H3
InChIKeyPOMGVFWIXDEKKX-UHFFFAOYSA-N
MW488.54 g/mol
LogP9.83
Rot. Bonds6

About 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene

1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene (PubChem CID 22941351) has the molecular formula C29H29F5O and a molecular weight of 488.54 g/mol. Its IUPAC name is 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene
PubChem CID22941351
Molecular FormulaC29H29F5O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(Oc4ccc(C(F)(F)F)cc4)c3C)cc2)CC1
InChIInChI=1S/C29H29F5O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-26(30)27(31)28(18(25)2)35-24-15-13-23(14-16-24)29(32,33)34/h9-17,19-20H,3-8H2,1-2H3
InChIKeyPOMGVFWIXDEKKX-UHFFFAOYSA-N
XLogP9.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
CID 67595250
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
CID 22440352
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
1,3-difluoro-6-[4-(4-propylcyclohexyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856331
2-(4-propylcyclohexyl)-6-(trifluoromethyl)naphthalene
CID 20500274
1,3-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-4-[4-(trifluoromethyl)phenoxy]benzene
CID 173305574
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene (CID 22941351) is 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene is CCCC1CCC(c2ccc(-c3cc(F)c(F)c(Oc4ccc(C(F)(F)F)cc4)c3C)cc2)CC1.
What is the InChIKey of 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is POMGVFWIXDEKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5O/c1-3-4-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25-17-26(30)27(31)28(18(25)2)35-24-15-13-23(14-16-24)29(32,33)34/h9-17,19-20H,3-8H2,1-2H3.
What are the key properties of 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene?
1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 488.54 g/mol, XLogP of 9.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 22941351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).