1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide

C15H13F3N2O3 — CID 174838566

IUPAC1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
SMILESCc1cccc([N+](=O)[O-])c1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C7H7NO2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-6-3-2-4-7(5-6)8(9)10/h1-4H,(H2,12,13);2-5H,1H3
InChIKeyHXRRLWOWBDRJSL-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.71
Rot. Bonds2

About 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide

1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide (PubChem CID 174838566) has the molecular formula C15H13F3N2O3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
PubChem CID174838566
Molecular FormulaC15H13F3N2O3
Molecular Weight326.27 g/mol
Exact Mass326.09
IUPAC Name1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide
SMILESCc1cccc([N+](=O)[O-])c1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO.C7H7NO2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-6-3-2-4-7(5-6)8(9)10/h1-4H,(H2,12,13);2-5H,1H3
InChIKeyHXRRLWOWBDRJSL-UHFFFAOYSA-N
XLogP3.71
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.71
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

1-methyl-3-nitrobenzene
CID 7422
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
azane;1-methyl-3-nitrobenzene
CID 174504430
1-methyl-3-nitrobenzene chloride
CID 20509973
3-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
benzamide;3-nitrobenzoic acid
CID 139144379
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide?
The IUPAC name of 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide (CID 174838566) is 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide.
What is the SMILES notation for 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide?
The canonical SMILES for 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide is Cc1cccc([N+](=O)[O-])c1.NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide?
The InChIKey is HXRRLWOWBDRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO.C7H7NO2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13;1-6-3-2-4-7(5-6)8(9)10/h1-4H,(H2,12,13);2-5H,1H3.
What are the key properties of 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide?
1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide has a molecular weight of 326.27 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitrobenzene;3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174838566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).