N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide

C15H10ClF3N2O3 — CID 4512622

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N2O3/c1-8-6-9(2-5-13(8)21(23)24)14(22)20-12-4-3-10(16)7-11(12)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyPQMBZUIKUBQVHF-UHFFFAOYSA-N
MW358.70 g/mol
LogP4.83
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 4512622) has the molecular formula C15H10ClF3N2O3 and a molecular weight of 358.70 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
PubChem CID4512622
Molecular FormulaC15H10ClF3N2O3
Molecular Weight358.70 g/mol
Exact Mass358.03
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N2O3/c1-8-6-9(2-5-13(8)21(23)24)14(22)20-12-4-3-10(16)7-11(12)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyPQMBZUIKUBQVHF-UHFFFAOYSA-N
XLogP4.83
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.70
LogP ≤ 54.83
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-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 836769
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-(5-amino-2-fluorophenyl)-3-methyl-4-nitrobenzamide
CID 43600154
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 4783926
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 4512787
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
3-methyl-4-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 16960800
N'-(2,5-dichlorobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 7910668
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 45433922

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide (CID 4512622) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
The InChIKey is PQMBZUIKUBQVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3/c1-8-6-9(2-5-13(8)21(23)24)14(22)20-12-4-3-10(16)7-11(12)15(17,18)19/h2-7H,1H3,(H,20,22).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 358.70 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 4512622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).