N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide

C15H9ClF3N3O5 — CID 20568551

IUPACN-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
SMILESCc1cc(Cl)ccc1N(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O5/c1-8-4-9(16)2-3-12(8)20(7-23)14-11(15(17,18)19)5-10(21(24)25)6-13(14)22(26)27/h2-7H,1H3
InChIKeyMSXUKLSLRCLCJT-UHFFFAOYSA-N
MW403.70 g/mol
LogP4.78
Rot. Bonds5

About N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide

N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide (PubChem CID 20568551) has the molecular formula C15H9ClF3N3O5 and a molecular weight of 403.70 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
PubChem CID20568551
Molecular FormulaC15H9ClF3N3O5
Molecular Weight403.70 g/mol
Exact Mass403.02
IUPAC NameN-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide
SMILESCc1cc(Cl)ccc1N(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C15H9ClF3N3O5/c1-8-4-9(16)2-3-12(8)20(7-23)14-11(15(17,18)19)5-10(21(24)25)6-13(14)22(26)27/h2-7H,1H3
InChIKeyMSXUKLSLRCLCJT-UHFFFAOYSA-N
XLogP4.78
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(2-methoxy-5-nitrophenyl)formamide
CID 20568539
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
2,4-dinitro-N-phenyl-N-prop-2-enyl-6-(trifluoromethyl)aniline
CID 88624844
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 18801506
2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
2,4-dinitro-N-propyl-6-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 20551064
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide (CID 20568551) is N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide is Cc1cc(Cl)ccc1N(C=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide?
The InChIKey is MSXUKLSLRCLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O5/c1-8-4-9(16)2-3-12(8)20(7-23)14-11(15(17,18)19)5-10(21(24)25)6-13(14)22(26)27/h2-7H,1H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide?
N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide has a molecular weight of 403.70 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 20568551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).