1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene

C27H28F2O — CID 54116623

IUPAC1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene
SMILESCOCC1CCC(c2ccc(-c3cc(F)ccc3F)c(-c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C27H28F2O/c1-18-3-7-21(8-4-18)25-15-22(20-9-5-19(6-10-20)17-30-2)11-13-24(25)26-16-23(28)12-14-27(26)29/h3-4,7-8,11-16,19-20H,5-6,9-10,17H2,1-2H3
InChIKeyNKTTZYUDEIBIMV-UHFFFAOYSA-N
MW406.52 g/mol
LogP7.53
Rot. Bonds5

About 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene

1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene (PubChem CID 54116623) has the molecular formula C27H28F2O and a molecular weight of 406.52 g/mol. Its IUPAC name is 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene
PubChem CID54116623
Molecular FormulaC27H28F2O
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene
SMILESCOCC1CCC(c2ccc(-c3cc(F)ccc3F)c(-c3ccc(C)cc3)c2)CC1
InChIInChI=1S/C27H28F2O/c1-18-3-7-21(8-4-18)25-15-22(20-9-5-19(6-10-20)17-30-2)11-13-24(25)26-16-23(28)12-14-27(26)29/h3-4,7-8,11-16,19-20H,5-6,9-10,17H2,1-2H3
InChIKeyNKTTZYUDEIBIMV-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene (CID 54116623) is 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene is COCC1CCC(c2ccc(-c3cc(F)ccc3F)c(-c3ccc(C)cc3)c2)CC1.
What is the InChIKey of 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene?
The InChIKey is NKTTZYUDEIBIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O/c1-18-3-7-21(8-4-18)25-15-22(20-9-5-19(6-10-20)17-30-2)11-13-24(25)26-16-23(28)12-14-27(26)29/h3-4,7-8,11-16,19-20H,5-6,9-10,17H2,1-2H3.
What are the key properties of 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene?
1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene has a molecular weight of 406.52 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-[4-[4-(methoxymethyl)cyclohexyl]-2-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 54116623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).