(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine

C9H10ClFN2O2 — CID 171226335

IUPAC(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
SMILESN[C@@H](CCF)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H10ClFN2O2/c10-8-2-1-6(13(14)15)5-7(8)9(12)3-4-11/h1-2,5,9H,3-4,12H2/t9-/m0/s1
InChIKeyPQYJQZASAIZDDC-VIFPVBQESA-N
MW232.64 g/mol
LogP2.61
Rot. Bonds4

About (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine

(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine (PubChem CID 171226335) has the molecular formula C9H10ClFN2O2 and a molecular weight of 232.64 g/mol. Its IUPAC name is (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
PubChem CID171226335
Molecular FormulaC9H10ClFN2O2
Molecular Weight232.64 g/mol
Exact Mass232.04
IUPAC Name(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
SMILESN[C@@H](CCF)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H10ClFN2O2/c10-8-2-1-6(13(14)15)5-7(8)9(12)3-4-11/h1-2,5,9H,3-4,12H2/t9-/m0/s1
InChIKeyPQYJQZASAIZDDC-VIFPVBQESA-N
XLogP2.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 52.61
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-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
(1R)-1-(2,5-dichlorophenyl)-3-fluoropropan-1-amine
CID 131460461
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
methyl (2S)-2-amino-2-(2-chloro-5-nitrophenyl)acetate
CID 171206781
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241895
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine?
The IUPAC name of (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine (CID 171226335) is (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine.
What is the SMILES notation for (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine?
The canonical SMILES for (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine is N[C@@H](CCF)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine?
The InChIKey is PQYJQZASAIZDDC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10ClFN2O2/c10-8-2-1-6(13(14)15)5-7(8)9(12)3-4-11/h1-2,5,9H,3-4,12H2/t9-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine?
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine has a molecular weight of 232.64 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine is sourced from PubChem (CID 171226335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).