N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

C13H6ClF3N4O6 — CID 22769708

IUPACN-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C13H6ClF3N4O6/c14-9-2-1-6(19(22)23)4-10(9)18-12-8(13(15,16)17)3-7(20(24)25)5-11(12)21(26)27/h1-5,18H
InChIKeyHNNSFLRVDQLFKI-UHFFFAOYSA-N
MW406.66 g/mol
LogP4.83
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline

N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (PubChem CID 22769708) has the molecular formula C13H6ClF3N4O6 and a molecular weight of 406.66 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
PubChem CID22769708
Molecular FormulaC13H6ClF3N4O6
Molecular Weight406.66 g/mol
Exact Mass405.99
IUPAC NameN-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C13H6ClF3N4O6/c14-9-2-1-6(19(22)23)4-10(9)18-12-8(13(15,16)17)3-7(20(24)25)5-11(12)21(26)27/h1-5,18H
InChIKeyHNNSFLRVDQLFKI-UHFFFAOYSA-N
XLogP4.83
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline 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

N-(2-chloro-4-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769747
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59046680
3,5-dichloro-2,6-difluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]pyridin-4-amine
CID 20538588
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
2,4-dibromo-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-3-iodonaphthalen-1-amine
CID 88683422
N-(2-methoxy-5-nitrophenyl)-2,4,6-trinitroaniline
CID 3703226
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,4-dinitrobenzamide
CID 3111250
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
6-chloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridin-2-yl-5-(trifluoromethyl)pyrimidin-4-amine
CID 168879848
2,4-dinitro-N-[2-(1,4,7,10,13-pentaoxacyclohexadec-15-ylmethoxy)phenyl]-6-(trifluoromethyl)aniline
CID 14415359
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline (CID 22769708) is N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(Cl)c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2C(F)(F)F)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
The InChIKey is HNNSFLRVDQLFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O6/c14-9-2-1-6(19(22)23)4-10(9)18-12-8(13(15,16)17)3-7(20(24)25)5-11(12)21(26)27/h1-5,18H.
What are the key properties of N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline?
N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline has a molecular weight of 406.66 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 22769708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).