2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene

C28H26ClF5O — CID 18344205

IUPAC2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene
SMILESCOCC1CCC(C(F)(F)Cc2cc(F)c(-c3ccc(-c4ccc(Cl)c(F)c4)cc3)c(F)c2)CC1
InChIInChI=1S/C28H26ClF5O/c1-35-16-17-2-9-22(10-3-17)28(33,34)15-18-12-25(31)27(26(32)13-18)20-6-4-19(5-7-20)21-8-11-23(29)24(30)14-21/h4-8,11-14,17,22H,2-3,9-10,15-16H2,1H3
InChIKeyPVJRDJJZBUXGAG-UHFFFAOYSA-N
MW508.96 g/mol
LogP8.72
Rot. Bonds7

About 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene

2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene (PubChem CID 18344205) has the molecular formula C28H26ClF5O and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene
PubChem CID18344205
Molecular FormulaC28H26ClF5O
Molecular Weight508.96 g/mol
Exact Mass508.16
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene
SMILESCOCC1CCC(C(F)(F)Cc2cc(F)c(-c3ccc(-c4ccc(Cl)c(F)c4)cc3)c(F)c2)CC1
InChIInChI=1S/C28H26ClF5O/c1-35-16-17-2-9-22(10-3-17)28(33,34)15-18-12-25(31)27(26(32)13-18)20-6-4-19(5-7-20)21-8-11-23(29)24(30)14-21/h4-8,11-14,17,22H,2-3,9-10,15-16H2,1H3
InChIKeyPVJRDJJZBUXGAG-UHFFFAOYSA-N
XLogP8.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene (CID 18344205) is 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene is COCC1CCC(C(F)(F)Cc2cc(F)c(-c3ccc(-c4ccc(Cl)c(F)c4)cc3)c(F)c2)CC1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene?
The InChIKey is PVJRDJJZBUXGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF5O/c1-35-16-17-2-9-22(10-3-17)28(33,34)15-18-12-25(31)27(26(32)13-18)20-6-4-19(5-7-20)21-8-11-23(29)24(30)14-21/h4-8,11-14,17,22H,2-3,9-10,15-16H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene?
2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene has a molecular weight of 508.96 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)phenyl]-5-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 18344205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).