1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine

C9H8F2N2O2 — CID 23221392

IUPAC1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C9H8F2N2O2/c1-2-6(12)8-7(13(14)15)4-3-5(10)9(8)11/h2-4,6H,1,12H2
InChIKeyPXXBCLINIZVPOG-UHFFFAOYSA-N
MW214.17 g/mol
LogP2.06
Rot. Bonds3

About 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine

1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine (PubChem CID 23221392) has the molecular formula C9H8F2N2O2 and a molecular weight of 214.17 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
PubChem CID23221392
Molecular FormulaC9H8F2N2O2
Molecular Weight214.17 g/mol
Exact Mass214.06
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1c([N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C9H8F2N2O2/c1-2-6(12)8-7(13(14)15)4-3-5(10)9(8)11/h2-4,6H,1,12H2
InChIKeyPXXBCLINIZVPOG-UHFFFAOYSA-N
XLogP2.06
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine 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

2-[(1S)-1-aminoprop-2-enyl]-6-chloro-3-nitrophenol
CID 131383188
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
6-[(1S)-1-aminoprop-2-enyl]-2,3-difluorophenol;hydrochloride
CID 171253100
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
methyl 2-cyano-2-(2,3-difluoro-6-nitrophenyl)acetate
CID 134128582
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
1-(2-fluoro-6-nitrophenyl)ethanamine
CID 55282277
3-amino-4-(2,3-difluoro-6-nitroanilino)butan-2-ol
CID 64540429
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine (CID 23221392) is 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine is C=CC(N)c1c([N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine?
The InChIKey is PXXBCLINIZVPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O2/c1-2-6(12)8-7(13(14)15)4-3-5(10)9(8)11/h2-4,6H,1,12H2.
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine?
1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine has a molecular weight of 214.17 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 23221392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).