1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one

C16H12F3NO3 — CID 2754213

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
SMILESCC(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO3/c1-10(21)15(11-5-3-2-4-6-11)13-8-7-12(16(17,18)19)9-14(13)20(22)23/h2-9,15H,1H3
InChIKeyKSQSZALWYBYMIV-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.33
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one

1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one (PubChem CID 2754213) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
PubChem CID2754213
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
SMILESCC(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12F3NO3/c1-10(21)15(11-5-3-2-4-6-11)13-8-7-12(16(17,18)19)9-14(13)20(22)23/h2-9,15H,1H3
InChIKeyKSQSZALWYBYMIV-UHFFFAOYSA-N
XLogP4.33
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.33
H-Bond Donors ≤ 50
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'}

Analyze 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
CID 44523557
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one (CID 2754213) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one is CC(=O)C(c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one?
The InChIKey is KSQSZALWYBYMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-10(21)15(11-5-3-2-4-6-11)13-8-7-12(16(17,18)19)9-14(13)20(22)23/h2-9,15H,1H3.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one?
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one has a molecular weight of 323.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one is sourced from PubChem (CID 2754213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).