3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile

C9H7F3N2 — CID 170438138

IUPAC3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CC(N)(F)F)c1
InChIInChI=1S/C9H7F3N2/c10-8-2-1-6(5-13)3-7(8)4-9(11,12)14/h1-3H,4,14H2
InChIKeyNCACKNJPJPLRSA-UHFFFAOYSA-N
MW200.16 g/mol
LogP1.79
Rot. Bonds2

About 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile

3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile (PubChem CID 170438138) has the molecular formula C9H7F3N2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
PubChem CID170438138
Molecular FormulaC9H7F3N2
Molecular Weight200.16 g/mol
Exact Mass200.06
IUPAC Name3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CC(N)(F)F)c1
InChIInChI=1S/C9H7F3N2/c10-8-2-1-6(5-13)3-7(8)4-9(11,12)14/h1-3H,4,14H2
InChIKeyNCACKNJPJPLRSA-UHFFFAOYSA-N
XLogP1.79
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile (CID 170438138) is 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(CC(N)(F)F)c1.
What is the InChIKey of 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile?
The InChIKey is NCACKNJPJPLRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2/c10-8-2-1-6(5-13)3-7(8)4-9(11,12)14/h1-3H,4,14H2.
What are the key properties of 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile?
3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile has a molecular weight of 200.16 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2,2-difluoroethyl)-4-fluorobenzonitrile is sourced from PubChem (CID 170438138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).