2-(4-amino-3,5-difluorophenyl)butanenitrile

C10H10F2N2 — CID 130134726

IUPAC2-(4-amino-3,5-difluorophenyl)butanenitrile
SMILESCCC(C#N)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C10H10F2N2/c1-2-6(5-13)7-3-8(11)10(14)9(12)4-7/h3-4,6H,2,14H2,1H3
InChIKeyLOFTYVFLMGOETO-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.56
Rot. Bonds2

About 2-(4-amino-3,5-difluorophenyl)butanenitrile

2-(4-amino-3,5-difluorophenyl)butanenitrile (PubChem CID 130134726) has the molecular formula C10H10F2N2 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(4-amino-3,5-difluorophenyl)butanenitrile.

Molecular Properties

Compound Name2-(4-amino-3,5-difluorophenyl)butanenitrile
PubChem CID130134726
Molecular FormulaC10H10F2N2
Molecular Weight196.20 g/mol
Exact Mass196.08
IUPAC Name2-(4-amino-3,5-difluorophenyl)butanenitrile
SMILESCCC(C#N)c1cc(F)c(N)c(F)c1
InChIInChI=1S/C10H10F2N2/c1-2-6(5-13)7-3-8(11)10(14)9(12)4-7/h3-4,6H,2,14H2,1H3
InChIKeyLOFTYVFLMGOETO-UHFFFAOYSA-N
XLogP2.56
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-amino-3,5-difluorophenyl)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-difluorophenyl)butanenitrile?
The IUPAC name of 2-(4-amino-3,5-difluorophenyl)butanenitrile (CID 130134726) is 2-(4-amino-3,5-difluorophenyl)butanenitrile.
What is the SMILES notation for 2-(4-amino-3,5-difluorophenyl)butanenitrile?
The canonical SMILES for 2-(4-amino-3,5-difluorophenyl)butanenitrile is CCC(C#N)c1cc(F)c(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3,5-difluorophenyl)butanenitrile?
The InChIKey is LOFTYVFLMGOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2/c1-2-6(5-13)7-3-8(11)10(14)9(12)4-7/h3-4,6H,2,14H2,1H3.
What are the key properties of 2-(4-amino-3,5-difluorophenyl)butanenitrile?
2-(4-amino-3,5-difluorophenyl)butanenitrile has a molecular weight of 196.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-difluorophenyl)butanenitrile is sourced from PubChem (CID 130134726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).