(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride

C8H8ClF3N2O2 — CID 171248349

IUPAC(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C8H7F3N2O2.ClH/c9-4-1-2-6(13(14)15)5(3-4)7(12)8(10)11;/h1-3,7-8H,12H2;1H/t7-;/m0./s1
InChIKeySVEXLTWBKIKUOM-FJXQXJEOSA-N
MW256.61 g/mol
LogP2.42
Rot. Bonds3

About (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride

(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride (PubChem CID 171248349) has the molecular formula C8H8ClF3N2O2 and a molecular weight of 256.61 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
PubChem CID171248349
Molecular FormulaC8H8ClF3N2O2
Molecular Weight256.61 g/mol
Exact Mass256.02
IUPAC Name(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)F
InChIInChI=1S/C8H7F3N2O2.ClH/c9-4-1-2-6(13(14)15)5(3-4)7(12)8(10)11;/h1-3,7-8H,12H2;1H/t7-;/m0./s1
InChIKeySVEXLTWBKIKUOM-FJXQXJEOSA-N
XLogP2.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.61
LogP ≤ 52.42
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'}

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Related Compounds

(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1R)-3,3-difluoro-1-(5-fluoro-2-nitrophenyl)propan-1-amine;hydrochloride
CID 171313687
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(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
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1R,2S)-1-amino-1-(5-fluoro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171262733
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
(S)-(5-fluoro-2-nitrophenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171206029

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride (CID 171248349) is (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride is Cl.N[C@@H](c1cc(F)ccc1[N+](=O)[O-])C(F)F.
What is the InChIKey of (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride?
The InChIKey is SVEXLTWBKIKUOM-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H7F3N2O2.ClH/c9-4-1-2-6(13(14)15)5(3-4)7(12)8(10)11;/h1-3,7-8H,12H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride?
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride has a molecular weight of 256.61 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 171248349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).