3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

C10H9ClF2N2O — CID 106172250

IUPAC3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)CO)c(Cl)c1
InChIInChI=1S/C10H9ClF2N2O/c11-8-3-7(4-14)1-2-9(8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyKVOZVMXNPGPQSR-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.25
Rot. Bonds4

About 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (PubChem CID 106172250) has the molecular formula C10H9ClF2N2O and a molecular weight of 246.64 g/mol. Its IUPAC name is 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
PubChem CID106172250
Molecular FormulaC10H9ClF2N2O
Molecular Weight246.64 g/mol
Exact Mass246.04
IUPAC Name3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)CO)c(Cl)c1
InChIInChI=1S/C10H9ClF2N2O/c11-8-3-7(4-14)1-2-9(8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyKVOZVMXNPGPQSR-UHFFFAOYSA-N
XLogP2.25
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (CID 106172250) is 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is N#Cc1ccc(NCC(F)(F)CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The InChIKey is KVOZVMXNPGPQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2N2O/c11-8-3-7(4-14)1-2-9(8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2.
What are the key properties of 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile has a molecular weight of 246.64 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is sourced from PubChem (CID 106172250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).