(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine

C15H14ClFN2O2 — CID 81347762

IUPAC(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2O2/c1-10(11-3-6-14(17)7-4-11)18-9-12-2-5-13(16)8-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyYORVQQPSRPZRMB-JTQLQIEISA-N
MW308.74 g/mol
LogP4.24
Rot. Bonds5

About (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine

(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine (PubChem CID 81347762) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
PubChem CID81347762
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
SMILESC[C@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2O2/c1-10(11-3-6-14(17)7-4-11)18-9-12-2-5-13(16)8-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1
InChIKeyYORVQQPSRPZRMB-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

(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364114
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 62101267
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
(1R)-1-(4-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81357064
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 81406489
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine (CID 81347762) is (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine is C[C@H](NCc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine?
The InChIKey is YORVQQPSRPZRMB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10(11-3-6-14(17)7-4-11)18-9-12-2-5-13(16)8-15(12)19(20)21/h2-8,10,18H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine?
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)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)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 81347762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).