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

C16H13F3N2O3 — CID 112764046

IUPAC3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-4-2-6-13(8-11)16(17,18)19)20-15(22)12-5-3-7-14(9-12)21(23)24/h2-10H,1H3,(H,20,22)
InChIKeyCDHQVNFXGPKBSF-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.10
Rot. Bonds4

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

3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 112764046) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID112764046
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3/c1-10(11-4-2-6-13(8-11)16(17,18)19)20-15(22)12-5-3-7-14(9-12)21(23)24/h2-10H,1H3,(H,20,22)
InChIKeyCDHQVNFXGPKBSF-UHFFFAOYSA-N
XLogP4.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.10
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-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 42952618
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
3-acetamido-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 47004839
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-[methyl(propan-2-yl)sulfamoyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764022
4-iodo-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 61062545
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 112764046) is 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is CDHQVNFXGPKBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-10(11-4-2-6-13(8-11)16(17,18)19)20-15(22)12-5-3-7-14(9-12)21(23)24/h2-10H,1H3,(H,20,22).
What are the key properties of 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 338.29 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 112764046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).