4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile

C20H12Cl2F2N2 — CID 121264747

IUPAC4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CC(c2ccc(Cl)cc2)c2ncc(Cl)cc2F)cc1F
InChIInChI=1S/C20H12Cl2F2N2/c21-15-5-3-13(4-6-15)17(20-19(24)9-16(22)11-26-20)7-12-1-2-14(10-25)18(23)8-12/h1-6,8-9,11,17H,7H2
InChIKeyHIIDPZJIZRFDAZ-UHFFFAOYSA-N
MW389.23 g/mol
LogP5.91
Rot. Bonds4

About 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile

4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile (PubChem CID 121264747) has the molecular formula C20H12Cl2F2N2 and a molecular weight of 389.23 g/mol. Its IUPAC name is 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile
PubChem CID121264747
Molecular FormulaC20H12Cl2F2N2
Molecular Weight389.23 g/mol
Exact Mass388.03
IUPAC Name4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CC(c2ccc(Cl)cc2)c2ncc(Cl)cc2F)cc1F
InChIInChI=1S/C20H12Cl2F2N2/c21-15-5-3-13(4-6-15)17(20-19(24)9-16(22)11-26-20)7-12-1-2-14(10-25)18(23)8-12/h1-6,8-9,11,17H,7H2
InChIKeyHIIDPZJIZRFDAZ-UHFFFAOYSA-N
XLogP5.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.23
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile (CID 121264747) is 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile is N#Cc1ccc(CC(c2ccc(Cl)cc2)c2ncc(Cl)cc2F)cc1F.
What is the InChIKey of 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile?
The InChIKey is HIIDPZJIZRFDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F2N2/c21-15-5-3-13(4-6-15)17(20-19(24)9-16(22)11-26-20)7-12-1-2-14(10-25)18(23)8-12/h1-6,8-9,11,17H,7H2.
What are the key properties of 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile?
4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile has a molecular weight of 389.23 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-chlorophenyl)ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 121264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).