1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene

C28H26F6O — CID 20736014

IUPAC1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(29)14-21)22-15-25(30)27(26(31)16-22)35-28(32,33)34/h8-18H,2-7H2,1H3
InChIKeyXHXFGIMHPWXQJT-UHFFFAOYSA-N
MW492.50 g/mol
LogP9.41
Rot. Bonds6

About 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene

1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene (PubChem CID 20736014) has the molecular formula C28H26F6O and a molecular weight of 492.50 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene
PubChem CID20736014
Molecular FormulaC28H26F6O
Molecular Weight492.50 g/mol
Exact Mass492.19
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(29)14-21)22-15-25(30)27(26(31)16-22)35-28(32,33)34/h8-18H,2-7H2,1H3
InChIKeyXHXFGIMHPWXQJT-UHFFFAOYSA-N
XLogP9.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene (CID 20736014) is 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene is CCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene?
The InChIKey is XHXFGIMHPWXQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(29)14-21)22-15-25(30)27(26(31)16-22)35-28(32,33)34/h8-18H,2-7H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene?
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene has a molecular weight of 492.50 g/mol, XLogP of 9.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 20736014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).