(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene

C41H51F3O2 — CID 91270931

IUPAC(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F
InChIInChI=1S/C26H33F.C15H18F2O2/c1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h11-20,22H,3-10H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyNSUYCPYZCJZPES-UHFFFAOYSA-N
MW632.85 g/mol
LogP12.09
Rot. Bonds5

About (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene

(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene (PubChem CID 91270931) has the molecular formula C41H51F3O2 and a molecular weight of 632.85 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
PubChem CID91270931
Molecular FormulaC41H51F3O2
Molecular Weight632.85 g/mol
Exact Mass632.38
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
SMILESCC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F
InChIInChI=1S/C26H33F.C15H18F2O2/c1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h11-20,22H,3-10H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3
InChIKeyNSUYCPYZCJZPES-UHFFFAOYSA-N
XLogP12.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
bis(1,4-bis(4-methylphenyl)benzene);2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]-1-(4-methylphenyl)benzene;2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-methyl-1-[4-(4-methylphenyl)phenyl]benzene;bis((4-methylcyclohexyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate);[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;bis(1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene);1-methyl-4-[4-(4-methylcyclohexyl)phenyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 162206259
[2,3-difluoro-4-[4-(1-hydroxyethyl)phenyl]phenyl] 4-[3-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 89124855
2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylphenyl)phenyl]benzene;methane;molecular hydrogen
CID 161261914
(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
CID 118336803
[2,3-difluoro-4-(4-propylphenyl)phenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953463
2,3-difluoro-1-[3-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-4-methylbenzene;2,3-difluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene;bis(2,3-difluoro-1-methyl-4-(4-methylcyclohexen-1-yl)benzene);bis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene);2,3-difluoro-1-methyl-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-methylbenzene;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161414787
(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 88998143
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
CID 67729692

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene (CID 91270931) is (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene is CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.Cc1ccc(OC(=O)C2CCC(C)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene?
The InChIKey is NSUYCPYZCJZPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F.C15H18F2O2/c1-18-3-7-20(8-4-18)21-11-13-23(14-12-21)25-16-15-24(17-26(25)27)22-9-5-19(2)6-10-22;1-9-3-6-11(7-4-9)15(18)19-12-8-5-10(2)13(16)14(12)17/h11-20,22H,3-10H2,1-2H3;5,8-9,11H,3-4,6-7H2,1-2H3.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene?
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene has a molecular weight of 632.85 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 91270931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).