2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile

C16H14ClFN2O2 — CID 86281808

IUPAC2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1OCCO
InChIInChI=1S/C16H14ClFN2O2/c17-13-9-11(5-6-14(13)18)20-15(10-19)12-3-1-2-4-16(12)22-8-7-21/h1-6,9,15,20-21H,7-8H2
InChIKeyYHBQEJVBBOHPOB-UHFFFAOYSA-N
MW320.75 g/mol
LogP3.53
Rot. Bonds6

About 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile

2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile (PubChem CID 86281808) has the molecular formula C16H14ClFN2O2 and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile
PubChem CID86281808
Molecular FormulaC16H14ClFN2O2
Molecular Weight320.75 g/mol
Exact Mass320.07
IUPAC Name2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile
SMILESN#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1OCCO
InChIInChI=1S/C16H14ClFN2O2/c17-13-9-11(5-6-14(13)18)20-15(10-19)12-3-1-2-4-16(12)22-8-7-21/h1-6,9,15,20-21H,7-8H2
InChIKeyYHBQEJVBBOHPOB-UHFFFAOYSA-N
XLogP3.53
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 53.53
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-[2-(2-hydroxyethoxy)phenyl]acetonitrile?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile (CID 86281808) is 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile is N#CC(Nc1ccc(F)c(Cl)c1)c1ccccc1OCCO.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile?
The InChIKey is YHBQEJVBBOHPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2/c17-13-9-11(5-6-14(13)18)20-15(10-19)12-3-1-2-4-16(12)22-8-7-21/h1-6,9,15,20-21H,7-8H2.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile?
2-(3-chloro-4-fluoroanilino)-2-[2-(2-hydroxyethoxy)phenyl]acetonitrile has a molecular weight of 320.75 g/mol, XLogP of 3.53, 6 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-[2-(2-hydroxyethoxy)phenyl]acetonitrile is sourced from PubChem (CID 86281808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).