2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene

C28H29F3 — CID 67729692

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
SMILESCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C28H29F3/c1-3-4-19-6-8-20(9-7-19)23-14-16-24(26(29)17-23)21-10-12-22(13-11-21)25-15-5-18(2)27(30)28(25)31/h5,10-17,19-20H,3-4,6-9H2,1-2H3
InChIKeyOQASFIYBCYEFRZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP8.82
Rot. Bonds5

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene (PubChem CID 67729692) has the molecular formula C28H29F3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
PubChem CID67729692
Molecular FormulaC28H29F3
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene
SMILESCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)CC1
InChIInChI=1S/C28H29F3/c1-3-4-19-6-8-20(9-7-19)23-14-16-24(26(29)17-23)21-10-12-22(13-11-21)25-15-5-18(2)27(30)28(25)31/h5,10-17,19-20H,3-4,6-9H2,1-2H3
InChIKeyOQASFIYBCYEFRZ-UHFFFAOYSA-N
XLogP8.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
CID 19080554
CID 19080554
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
CID 19609422
CID 19609422
CID 19080569
CID 19080569
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 70305889

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene (CID 67729692) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene is CCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene?
The InChIKey is OQASFIYBCYEFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3/c1-3-4-19-6-8-20(9-7-19)23-14-16-24(26(29)17-23)21-10-12-22(13-11-21)25-15-5-18(2)27(30)28(25)31/h5,10-17,19-20H,3-4,6-9H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene?
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene has a molecular weight of 422.53 g/mol, XLogP of 8.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-methylbenzene is sourced from PubChem (CID 67729692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).