N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline

C13H8ClF3N2O2 — CID 62811058

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-10-2-1-9(19(20)21)3-7(10)6-18-8-4-11(15)13(17)12(16)5-8/h1-5,18H,6H2
InChIKeyWRLRKABHWDJQRV-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.28
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline

N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline (PubChem CID 62811058) has the molecular formula C13H8ClF3N2O2 and a molecular weight of 316.67 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
PubChem CID62811058
Molecular FormulaC13H8ClF3N2O2
Molecular Weight316.67 g/mol
Exact Mass316.02
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H8ClF3N2O2/c14-10-2-1-9(19(20)21)3-7(10)6-18-8-4-11(15)13(17)12(16)5-8/h1-5,18H,6H2
InChIKeyWRLRKABHWDJQRV-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3-[(2-chloro-5-nitrophenyl)methylamino]phenol
CID 43462347
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
4-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylamino]-2,6-difluorophenol
CID 69012664
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43462250
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline (CID 62811058) is N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline is O=[N+]([O-])c1ccc(Cl)c(CNc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline?
The InChIKey is WRLRKABHWDJQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2/c14-10-2-1-9(19(20)21)3-7(10)6-18-8-4-11(15)13(17)12(16)5-8/h1-5,18H,6H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline?
N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline has a molecular weight of 316.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 62811058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).