3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

C17H15F3N2O3 — CID 46597776

IUPAC3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3/c1-10-4-3-5-14(15(10)22(24)25)16(23)21-11(2)12-6-8-13(9-7-12)17(18,19)20/h3-9,11H,1-2H3,(H,21,23)
InChIKeySFHTZUVPZNETRA-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.41
Rot. Bonds4

About 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 46597776) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID46597776
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1cccc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O3/c1-10-4-3-5-14(15(10)22(24)25)16(23)21-11(2)12-6-8-13(9-7-12)17(18,19)20/h3-9,11H,1-2H3,(H,21,23)
InChIKeySFHTZUVPZNETRA-UHFFFAOYSA-N
XLogP4.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.41
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

2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 176877638
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
2,3-dichloro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 37354874
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 46597776) is 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is Cc1cccc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is SFHTZUVPZNETRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-10-4-3-5-14(15(10)22(24)25)16(23)21-11(2)12-6-8-13(9-7-12)17(18,19)20/h3-9,11H,1-2H3,(H,21,23).
What are the key properties of 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 352.31 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 46597776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).