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

C13H10F3NO3 — CID 135262001

IUPAC4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)12-7-9(17(19)20)3-6-11(12)8-1-4-10(18)5-2-8/h1,3,6-7H,2,4-5H2
InChIKeyFARPJMZSHREKNM-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.75
Rot. Bonds2

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

4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one (PubChem CID 135262001) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one
PubChem CID135262001
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one
SMILESO=C1CC=C(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)12-7-9(17(19)20)3-6-11(12)8-1-4-10(18)5-2-8/h1,3,6-7H,2,4-5H2
InChIKeyFARPJMZSHREKNM-UHFFFAOYSA-N
XLogP3.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.75
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

2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
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1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
CID 86298988
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
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CID 86094926
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyloxysulfanyl-2-(trifluoromethyl)benzene
CID 174686431
3-[4-nitro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55161988
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
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CID 174839288
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CID 61482384

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one?
The IUPAC name of 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one (CID 135262001) is 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one.
What is the SMILES notation for 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one?
The canonical SMILES for 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one is O=C1CC=C(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one?
The InChIKey is FARPJMZSHREKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)12-7-9(17(19)20)3-6-11(12)8-1-4-10(18)5-2-8/h1,3,6-7H,2,4-5H2.
What are the key properties of 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one?
4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one has a molecular weight of 285.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-2-(trifluoromethyl)phenyl]cyclohex-3-en-1-one is sourced from PubChem (CID 135262001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).