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

C14H10ClF3N2O2 — CID 19023733

IUPACN-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClF3N2O2/c15-11-4-1-9(2-5-11)8-19-12-6-3-10(14(16,17)18)7-13(12)20(21)22/h1-7,19H,8H2
InChIKeyKPOLPJLSVAHDKA-UHFFFAOYSA-N
MW330.69 g/mol
LogP4.88
Rot. Bonds4

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

N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 19023733) has the molecular formula C14H10ClF3N2O2 and a molecular weight of 330.69 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID19023733
Molecular FormulaC14H10ClF3N2O2
Molecular Weight330.69 g/mol
Exact Mass330.04
IUPAC NameN-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C14H10ClF3N2O2/c15-11-4-1-9(2-5-11)8-19-12-6-3-10(14(16,17)18)7-13(12)20(21)22/h1-7,19H,8H2
InChIKeyKPOLPJLSVAHDKA-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

Flumetralin
CID 62210
N-[(2-chlorophenyl)methyl]-2-nitroaniline
CID 3794164
N1-(2-Nitro-4-(trifluoromethyl)phenyl)-1,2-ethanediamine
CID 2728280
1-benzyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 16553178
N-(4-chlorophenyl)-N'-(2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethyl)thiourea
CID 2884570
4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide
CID 2894591
1-[2-Nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2779425
N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 3834013
N'-[4-(1-chloroethyl)-2-nitrophenyl]propane-1,3-diamine
CID 16657874
2,6-Dinitro-4-trifluoromethyl-N-cyclohexylaniline
CID 544516
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2771407
Benzenamine, N-ethyl-2-nitro-4-(trifluoromethyl)-
CID 121682

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 19023733) is N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is KPOLPJLSVAHDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O2/c15-11-4-1-9(2-5-11)8-19-12-6-3-10(14(16,17)18)7-13(12)20(21)22/h1-7,19H,8H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-chlorophenyl)methyl]-2-nitro-4-(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-[(4-chlorophenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 19023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).