2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene

C33H40F2O — CID 122659404

IUPAC2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(OC(F)(F)c2ccc(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)cc2)c(C)c1
InChIInChI=1S/C33H40F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h11-18,27-28H,7-10,19-20H2,1-6H3
InChIKeyRJNQLPRUWVFQBU-UHFFFAOYSA-N
MW490.68 g/mol
LogP9.26
Rot. Bonds7

About 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene

2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene (PubChem CID 122659404) has the molecular formula C33H40F2O and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene
PubChem CID122659404
Molecular FormulaC33H40F2O
Molecular Weight490.68 g/mol
Exact Mass490.30
IUPAC Name2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(OC(F)(F)c2ccc(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)cc2)c(C)c1
InChIInChI=1S/C33H40F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h11-18,27-28H,7-10,19-20H2,1-6H3
InChIKeyRJNQLPRUWVFQBU-UHFFFAOYSA-N
XLogP9.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene with MolForge

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Related Compounds

2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]cyclohexyl]methoxy]-1,3,5-trimethylbenzene
CID 122659397
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene
CID 21363214
1-(cyclopropylmethyl)-4-methylbenzene
CID 3282669
4-(cyclopropylmethyl)-2-methylaniline
CID 131504223
4-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 83261999
5-[[4-[[4-[[4-(bromomethyl)cyclohexyl]methyl]cyclohexyl]-difluoromethoxy]cyclohexyl]methyl]-1,2,3-trimethylbenzene
CID 122578013
4-[(4-tert-butylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926303
1-(cyclohexylmethyl)-4-(trifluoromethyl)benzene
CID 67129674
4-[(4-fluoro-3-methylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926309
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
1-[(4-methoxycyclohexyl)methyl]-4-methylbenzene
CID 59957371
1-[(3-bromocyclopentyl)methyl]-4-(trifluoromethyl)benzene
CID 64508710

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene (CID 122659404) is 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene is Cc1cc(C)c(OC(F)(F)c2ccc(CC3CCC(Cc4cc(C)c(C)c(C)c4)CC3)cc2)c(C)c1.
What is the InChIKey of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene?
The InChIKey is RJNQLPRUWVFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O/c1-21-15-24(4)32(25(5)16-21)36-33(34,35)31-13-11-29(12-14-31)19-27-7-9-28(10-8-27)20-30-17-22(2)26(6)23(3)18-30/h11-18,27-28H,7-10,19-20H2,1-6H3.
What are the key properties of 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene?
2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene has a molecular weight of 490.68 g/mol, XLogP of 9.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-[[4-[(3,4,5-trimethylphenyl)methyl]cyclohexyl]methyl]phenyl]methoxy]-1,3,5-trimethylbenzene is sourced from PubChem (CID 122659404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).