1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine

C15H14ClFN2O2 — CID 82887406

IUPAC1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(12-4-7-14(16)15(17)8-12)18-9-11-2-5-13(6-3-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyFDGGUHQJIWIRHJ-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine

1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 82887406) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID82887406
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-10(12-4-7-14(16)15(17)8-12)18-9-11-2-5-13(6-3-11)19(20)21/h2-8,10,18H,9H2,1H3
InChIKeyFDGGUHQJIWIRHJ-UHFFFAOYSA-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)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
1-(4-chloro-3-fluorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 82889677
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81357069
1-(4-chloro-3-fluorophenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 82889413
1-(4-bromo-2-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 82775829
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43462339

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 82887406) is 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine is CC(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is FDGGUHQJIWIRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10(12-4-7-14(16)15(17)8-12)18-9-11-2-5-13(6-3-11)19(20)21/h2-8,10,18H,9H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(4-chloro-3-fluorophenyl)-N-[(4-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 1-(4-chloro-3-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 82887406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).