(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

C14H12F3NO3 — CID 134249576

IUPAC(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C=C(c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H12F3NO3/c1-8-4-10(6-11(19)5-8)9-2-3-12(14(15,16)17)13(7-9)18(20)21/h2-3,6-8H,4-5H2,1H3/t8-/m0/s1
InChIKeyXCYXVNOPJPJZAG-QMMMGPOBSA-N
MW299.25 g/mol
LogP4.00
Rot. Bonds2

About (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one

(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (PubChem CID 134249576) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
PubChem CID134249576
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
SMILESC[C@@H]1CC(=O)C=C(c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H12F3NO3/c1-8-4-10(6-11(19)5-8)9-2-3-12(14(15,16)17)13(7-9)18(20)21/h2-3,6-8H,4-5H2,1H3/t8-/m0/s1
InChIKeyXCYXVNOPJPJZAG-QMMMGPOBSA-N
XLogP4.00
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.00
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'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
5-[3-nitro-4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 169499731
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 174425918
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The IUPAC name of (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one (CID 134249576) is (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is C[C@@H]1CC(=O)C=C(c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
The InChIKey is XCYXVNOPJPJZAG-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-8-4-10(6-11(19)5-8)9-2-3-12(14(15,16)17)13(7-9)18(20)21/h2-3,6-8H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one?
(5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one has a molecular weight of 299.25 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[3-nitro-4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134249576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).