N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline

C14H10ClF3N2O2 — CID 110823807

IUPACN-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O2/c15-12-4-2-1-3-9(12)8-19-10-5-6-13(20(21)22)11(7-10)14(16,17)18/h1-7,19H,8H2
InChIKeyUZIAPUZMZBVSDH-UHFFFAOYSA-N
MW330.69 g/mol
LogP4.88
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline

N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 110823807) has the molecular formula C14H10ClF3N2O2 and a molecular weight of 330.69 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID110823807
Molecular FormulaC14H10ClF3N2O2
Molecular Weight330.69 g/mol
Exact Mass330.04
IUPAC NameN-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O2/c15-12-4-2-1-3-9(12)8-19-10-5-6-13(20(21)22)11(7-10)14(16,17)18/h1-7,19H,8H2
InChIKeyUZIAPUZMZBVSDH-UHFFFAOYSA-N
XLogP4.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.69
LogP ≤ 54.88
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

4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoro-4-nitroaniline
CID 114487646
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
4-chloro-N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423431
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline (CID 110823807) is N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccccc2Cl)cc1C(F)(F)F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is UZIAPUZMZBVSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2/c15-12-4-2-1-3-9(12)8-19-10-5-6-13(20(21)22)11(7-10)14(16,17)18/h1-7,19H,8H2.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 330.69 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110823807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).