3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile

C11H11ClF2N2O — CID 107479591

IUPAC3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCO)CC(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2O/c12-9-5-8(6-15)1-2-10(9)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2
InChIKeyYBYMMLVZQWQPEL-UHFFFAOYSA-N
MW260.67 g/mol
LogP2.28
Rot. Bonds5

About 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile

3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile (PubChem CID 107479591) has the molecular formula C11H11ClF2N2O and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile
PubChem CID107479591
Molecular FormulaC11H11ClF2N2O
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1ccc(N(CCO)CC(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2O/c12-9-5-8(6-15)1-2-10(9)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2
InChIKeyYBYMMLVZQWQPEL-UHFFFAOYSA-N
XLogP2.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile (CID 107479591) is 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile is N#Cc1ccc(N(CCO)CC(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is YBYMMLVZQWQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O/c12-9-5-8(6-15)1-2-10(9)16(3-4-17)7-11(13)14/h1-2,5,11,17H,3-4,7H2.
What are the key properties of 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile?
3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 260.67 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 107479591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).