(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride

C9H10ClF3N2O2 — CID 171313687

IUPAC(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@H](CC(F)F)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O2.ClH/c10-5-1-2-8(14(15)16)6(3-5)7(13)4-9(11)12;/h1-3,7,9H,4,13H2;1H/t7-;/m1./s1
InChIKeyJKOGRXINJYMFHG-OGFXRTJISA-N
MW270.64 g/mol
LogP2.81
Rot. Bonds4

About (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride

(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride (PubChem CID 171313687) has the molecular formula C9H10ClF3N2O2 and a molecular weight of 270.64 g/mol. Its IUPAC name is (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
PubChem CID171313687
Molecular FormulaC9H10ClF3N2O2
Molecular Weight270.64 g/mol
Exact Mass270.04
IUPAC Name(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
SMILESCl.N[C@H](CC(F)F)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9F3N2O2.ClH/c10-5-1-2-8(14(15)16)6(3-5)7(13)4-9(11)12;/h1-3,7,9H,4,13H2;1H/t7-;/m1./s1
InChIKeyJKOGRXINJYMFHG-OGFXRTJISA-N
XLogP2.81
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride 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-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
2-[(1R)-1-amino-3,3-difluoropropyl]-4-fluorophenol;hydrochloride
CID 171313455
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
(1R)-3,3-difluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171313772
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733

Frequently Asked Questions

What is the IUPAC name of (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride (CID 171313687) is (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride is Cl.N[C@H](CC(F)F)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride?
The InChIKey is JKOGRXINJYMFHG-OGFXRTJISA-N. The full InChI is InChI=1S/C9H9F3N2O2.ClH/c10-5-1-2-8(14(15)16)6(3-5)7(13)4-9(11)12;/h1-3,7,9H,4,13H2;1H/t7-;/m1./s1.
What are the key properties of (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride?
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride has a molecular weight of 270.64 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171313687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).