(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

C15H14ClFN2O2 — CID 107349336

IUPAC(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cccc([N+](=O)[O-])c1F)c1ccccc1Cl
InChIInChI=1S/C15H14ClFN2O2/c1-10(12-6-2-3-7-13(12)16)18-9-11-5-4-8-14(15(11)17)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyAQRFCZZMXDXYLG-JTQLQIEISA-N
MW308.74 g/mol
LogP4.24
Rot. Bonds5

About (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (PubChem CID 107349336) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
PubChem CID107349336
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
SMILESC[C@H](NCc1cccc([N+](=O)[O-])c1F)c1ccccc1Cl
InChIInChI=1S/C15H14ClFN2O2/c1-10(12-6-2-3-7-13(12)16)18-9-11-5-4-8-14(15(11)17)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyAQRFCZZMXDXYLG-JTQLQIEISA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.24
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-(2-chlorophenyl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 81377742
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
1-(2,4-dichlorophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43081434
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
(1R)-1-(2-bromophenyl)-N-[(3-chloro-2-fluorophenyl)methyl]ethanamine
CID 104930257
(1R)-1-(2-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]ethanamine
CID 103578114
3-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107348828
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
2-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine (CID 107349336) is (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is C[C@H](NCc1cccc([N+](=O)[O-])c1F)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
The InChIKey is AQRFCZZMXDXYLG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10(12-6-2-3-7-13(12)16)18-9-11-5-4-8-14(15(11)17)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine has a molecular weight of 308.74 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 107349336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).