2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol

C23H20ClF3O — CID 18513413

IUPAC2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol
SMILESCCCc1ccc(-c2cc(F)c(C(O)Cc3ccc(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H20ClF3O/c1-2-3-14-4-7-16(8-5-14)17-12-20(26)23(21(27)13-17)22(28)11-15-6-9-18(24)19(25)10-15/h4-10,12-13,22,28H,2-3,11H2,1H3
InChIKeyBJWOWFPNNZKICM-UHFFFAOYSA-N
MW404.86 g/mol
LogP6.65
Rot. Bonds6

About 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol

2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol (PubChem CID 18513413) has the molecular formula C23H20ClF3O and a molecular weight of 404.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol
PubChem CID18513413
Molecular FormulaC23H20ClF3O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol
SMILESCCCc1ccc(-c2cc(F)c(C(O)Cc3ccc(Cl)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H20ClF3O/c1-2-3-14-4-7-16(8-5-14)17-12-20(26)23(21(27)13-17)22(28)11-15-6-9-18(24)19(25)10-15/h4-10,12-13,22,28H,2-3,11H2,1H3
InChIKeyBJWOWFPNNZKICM-UHFFFAOYSA-N
XLogP6.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol (CID 18513413) is 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol is CCCc1ccc(-c2cc(F)c(C(O)Cc3ccc(Cl)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol?
The InChIKey is BJWOWFPNNZKICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3O/c1-2-3-14-4-7-16(8-5-14)17-12-20(26)23(21(27)13-17)22(28)11-15-6-9-18(24)19(25)10-15/h4-10,12-13,22,28H,2-3,11H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol?
2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol has a molecular weight of 404.86 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-[2,6-difluoro-4-(4-propylphenyl)phenyl]ethanol is sourced from PubChem (CID 18513413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).