2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide

C16H14F3N3O4 — CID 133275327

IUPAC2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O4/c1-26-11-4-2-9(13(7-11)16(17,18)19)8-21-14-5-3-10(22(24)25)6-12(14)15(20)23/h2-7,21H,8H2,1H3,(H2,20,23)
InChIKeyIAZFGNQUAIRYTG-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.33
Rot. Bonds6

About 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide

2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide (PubChem CID 133275327) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
PubChem CID133275327
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H14F3N3O4/c1-26-11-4-2-9(13(7-11)16(17,18)19)8-21-14-5-3-10(22(24)25)6-12(14)15(20)23/h2-7,21H,8H2,1H3,(H2,20,23)
InChIKeyIAZFGNQUAIRYTG-UHFFFAOYSA-N
XLogP3.33
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitropyridine-3-carboxamide
CID 133275354
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
5-methoxy-2-[(2-methyl-5-nitroanilino)methyl]phenol
CID 61261387
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]pyridine-3-carboxamide
CID 133469822
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
(2R)-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-2-phenylacetamide
CID 95297826
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
CID 15536459

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide?
The IUPAC name of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide (CID 133275327) is 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide.
What is the SMILES notation for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide?
The canonical SMILES for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide is COc1ccc(CNc2ccc([N+](=O)[O-])cc2C(N)=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide?
The InChIKey is IAZFGNQUAIRYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-26-11-4-2-9(13(7-11)16(17,18)19)8-21-14-5-3-10(22(24)25)6-12(14)15(20)23/h2-7,21H,8H2,1H3,(H2,20,23).
What are the key properties of 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide?
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide has a molecular weight of 369.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5-nitrobenzamide is sourced from PubChem (CID 133275327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).