(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine

C9H10F2N2O2 — CID 171225652

IUPAC(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
SMILESN[C@@H](CCF)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F2N2O2/c10-4-3-8(12)7-2-1-6(11)5-9(7)13(14)15/h1-2,5,8H,3-4,12H2/t8-/m0/s1
InChIKeyPZQBRAPNHFZQLV-QMMMGPOBSA-N
MW216.19 g/mol
LogP2.09
Rot. Bonds4

About (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine

(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine (PubChem CID 171225652) has the molecular formula C9H10F2N2O2 and a molecular weight of 216.19 g/mol. Its IUPAC name is (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
PubChem CID171225652
Molecular FormulaC9H10F2N2O2
Molecular Weight216.19 g/mol
Exact Mass216.07
IUPAC Name(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
SMILESN[C@@H](CCF)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10F2N2O2/c10-4-3-8(12)7-2-1-6(11)5-9(7)13(14)15/h1-2,5,8H,3-4,12H2/t8-/m0/s1
InChIKeyPZQBRAPNHFZQLV-QMMMGPOBSA-N
XLogP2.09
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 52.09
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

(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670
(1R)-1-(4-fluoro-2-nitrophenyl)hexan-1-amine
CID 171206065
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
(1R)-1-(2,4-difluorophenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171199037
(4S)-4-amino-4-(5-fluoro-2-nitrophenyl)butan-1-ol
CID 171225623
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine?
The IUPAC name of (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine (CID 171225652) is (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine.
What is the SMILES notation for (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine?
The canonical SMILES for (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine is N[C@@H](CCF)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine?
The InChIKey is PZQBRAPNHFZQLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10F2N2O2/c10-4-3-8(12)7-2-1-6(11)5-9(7)13(14)15/h1-2,5,8H,3-4,12H2/t8-/m0/s1.
What are the key properties of (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine?
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine has a molecular weight of 216.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine is sourced from PubChem (CID 171225652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).