1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one

C12H12F3NO3 — CID 86087620

IUPAC1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one
SMILESCc1cccc(C(CC(=O)C(F)(F)F)C[N+](=O)[O-])c1
InChIInChI=1S/C12H12F3NO3/c1-8-3-2-4-9(5-8)10(7-16(18)19)6-11(17)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyIBZYHQFAILZFSR-UHFFFAOYSA-N
MW275.23 g/mol
LogP2.88
Rot. Bonds5

About 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one

1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one (PubChem CID 86087620) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one
PubChem CID86087620
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one
SMILESCc1cccc(C(CC(=O)C(F)(F)F)C[N+](=O)[O-])c1
InChIInChI=1S/C12H12F3NO3/c1-8-3-2-4-9(5-8)10(7-16(18)19)6-11(17)12(13,14)15/h2-5,10H,6-7H2,1H3
InChIKeyIBZYHQFAILZFSR-UHFFFAOYSA-N
XLogP2.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.88
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 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-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

N-[(1S)-1-(3-methylphenyl)-2-nitroethyl]acetamide
CID 134954394
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
3-(3-methylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3730733
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
ethyl 3-(3-chlorophenyl)-4-nitrobutanoate;ethyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 169425351
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
nitric acid;1,3-xylene
CID 172865118
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
4-hydroxy-4-(3-methylphenyl)butan-2-one
CID 14268468

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one (CID 86087620) is 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one is Cc1cccc(C(CC(=O)C(F)(F)F)C[N+](=O)[O-])c1.
What is the InChIKey of 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one?
The InChIKey is IBZYHQFAILZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8-3-2-4-9(5-8)10(7-16(18)19)6-11(17)12(13,14)15/h2-5,10H,6-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one?
1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one has a molecular weight of 275.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-methylphenyl)-5-nitropentan-2-one is sourced from PubChem (CID 86087620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).