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

C15H10ClF3N2O3 — CID 17102287

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-12-6-5-9(7-11(12)16)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyHGSXNKYIKIQQEW-UHFFFAOYSA-N
MW358.70 g/mol
LogP4.83
Rot. Bonds3

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 17102287) has the molecular formula C15H10ClF3N2O3 and a molecular weight of 358.70 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID17102287
Molecular FormulaC15H10ClF3N2O3
Molecular Weight358.70 g/mol
Exact Mass358.03
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-12-6-5-9(7-11(12)16)15(17,18)19/h2-7H,1H3,(H,20,22)
InChIKeyHGSXNKYIKIQQEW-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

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26726075
N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 52647576
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 43600155
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (CID 17102287) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is HGSXNKYIKIQQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3/c1-8-10(3-2-4-13(8)21(23)24)14(22)20-12-6-5-9(7-11(12)16)15(17,18)19/h2-7H,1H3,(H,20,22).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-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-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 17102287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).