4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile

C10H9F4N3 — CID 114169063

IUPAC4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESN#Cc1ccc(N)c(NCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H9F4N3/c11-9(12)10(13,14)5-17-8-3-6(4-15)1-2-7(8)16/h1-3,9,17H,5,16H2
InChIKeyKLOINYAKGCOZBT-UHFFFAOYSA-N
MW247.20 g/mol
LogP2.45
Rot. Bonds4

About 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile

4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile (PubChem CID 114169063) has the molecular formula C10H9F4N3 and a molecular weight of 247.20 g/mol. Its IUPAC name is 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
PubChem CID114169063
Molecular FormulaC10H9F4N3
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Name4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESN#Cc1ccc(N)c(NCC(F)(F)C(F)F)c1
InChIInChI=1S/C10H9F4N3/c11-9(12)10(13,14)5-17-8-3-6(4-15)1-2-7(8)16/h1-3,9,17H,5,16H2
InChIKeyKLOINYAKGCOZBT-UHFFFAOYSA-N
XLogP2.45
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-methoxy-2-N-(2,2,3,3-tetrafluoropropyl)benzene-1,2-diamine
CID 106290004
4-amino-3-[(2-methyl-2-pyridin-4-ylpropyl)amino]benzonitrile
CID 115127355
2-[2-amino-5-(2,2,3,3-tetrafluoropropylamino)phenyl]acetonitrile
CID 106289860
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169420
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
4-amino-3-[(2,5-difluorophenyl)methylamino]benzonitrile
CID 104711979

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The IUPAC name of 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile (CID 114169063) is 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile is N#Cc1ccc(N)c(NCC(F)(F)C(F)F)c1.
What is the InChIKey of 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The InChIKey is KLOINYAKGCOZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3/c11-9(12)10(13,14)5-17-8-3-6(4-15)1-2-7(8)16/h1-3,9,17H,5,16H2.
What are the key properties of 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile has a molecular weight of 247.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile is sourced from PubChem (CID 114169063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).