4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile

C16H10ClF3N2O2 — CID 18924595

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile
SMILESCC(=O)COc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C16H10ClF3N2O2/c1-9(23)8-24-14-4-10(2-3-11(14)6-21)15-13(17)5-12(7-22-15)16(18,19)20/h2-5,7H,8H2,1H3
InChIKeyOHGFRLDYJUIEGX-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.26
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile (PubChem CID 18924595) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile
PubChem CID18924595
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile
SMILESCC(=O)COc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C16H10ClF3N2O2/c1-9(23)8-24-14-4-10(2-3-11(14)6-21)15-13(17)5-12(7-22-15)16(18,19)20/h2-5,7H,8H2,1H3
InChIKeyOHGFRLDYJUIEGX-UHFFFAOYSA-N
XLogP4.26
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile (CID 18924595) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile is CC(=O)COc1cc(-c2ncc(C(F)(F)F)cc2Cl)ccc1C#N.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile?
The InChIKey is OHGFRLDYJUIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c1-9(23)8-24-14-4-10(2-3-11(14)6-21)15-13(17)5-12(7-22-15)16(18,19)20/h2-5,7H,8H2,1H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile has a molecular weight of 354.72 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-oxopropoxy)benzonitrile is sourced from PubChem (CID 18924595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).