5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one

C21H18F4O2 — CID 175939501

IUPAC5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1C(=O)CC(C(F)(F)F)=CC1c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H18F4O2/c1-13-17(10-16(11-19(13)26)21(23,24)25)15-7-8-20(18(22)9-15)27-12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3
InChIKeyCNVVCPQKZNYKRX-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.59
Rot. Bonds4

About 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one

5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one (PubChem CID 175939501) has the molecular formula C21H18F4O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
PubChem CID175939501
Molecular FormulaC21H18F4O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one
SMILESCC1C(=O)CC(C(F)(F)F)=CC1c1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C21H18F4O2/c1-13-17(10-16(11-19(13)26)21(23,24)25)15-7-8-20(18(22)9-15)27-12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3
InChIKeyCNVVCPQKZNYKRX-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The IUPAC name of 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one (CID 175939501) is 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The canonical SMILES for 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one is CC1C(=O)CC(C(F)(F)F)=CC1c1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
The InChIKey is CNVVCPQKZNYKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O2/c1-13-17(10-16(11-19(13)26)21(23,24)25)15-7-8-20(18(22)9-15)27-12-14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3.
What are the key properties of 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one?
5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one has a molecular weight of 378.37 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-phenylmethoxyphenyl)-6-methyl-3-(trifluoromethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 175939501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).