2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile

C13H9ClFN3O — CID 86281409

IUPAC2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ncccc1O
InChIInChI=1S/C13H9ClFN3O/c14-9-6-8(3-4-10(9)15)18-11(7-16)13-12(19)2-1-5-17-13/h1-6,11,18-19H
InChIKeySRZREPBCZCXBTI-UHFFFAOYSA-N
MW277.69 g/mol
LogP3.26
Rot. Bonds3

About 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile

2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile (PubChem CID 86281409) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile
PubChem CID86281409
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ncccc1O
InChIInChI=1S/C13H9ClFN3O/c14-9-6-8(3-4-10(9)15)18-11(7-16)13-12(19)2-1-5-17-13/h1-6,11,18-19H
InChIKeySRZREPBCZCXBTI-UHFFFAOYSA-N
XLogP3.26
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile (CID 86281409) is 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1ncccc1O.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile?
The InChIKey is SRZREPBCZCXBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-9-6-8(3-4-10(9)15)18-11(7-16)13-12(19)2-1-5-17-13/h1-6,11,18-19H.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile has a molecular weight of 277.69 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-2-(3-hydroxy-2-pyridinyl)acetonitrile is sourced from PubChem (CID 86281409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).