1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one

C20H18F4O2 — CID 162609018

IUPAC1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one
SMILESC=C(C)C(C)CC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C20H18F4O2/c1-12(2)13(3)10-18(25)14-4-9-19(17(21)11-14)26-16-7-5-15(6-8-16)20(22,23)24/h4-9,11,13H,1,10H2,2-3H3
InChIKeyMQIINTMNJVFDQF-UHFFFAOYSA-N
MW366.35 g/mol
LogP6.42
Rot. Bonds6

About 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one

1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one (PubChem CID 162609018) has the molecular formula C20H18F4O2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one
PubChem CID162609018
Molecular FormulaC20H18F4O2
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one
SMILESC=C(C)C(C)CC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C20H18F4O2/c1-12(2)13(3)10-18(25)14-4-9-19(17(21)11-14)26-16-7-5-15(6-8-16)20(22,23)24/h4-9,11,13H,1,10H2,2-3H3
InChIKeyMQIINTMNJVFDQF-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
CID 162250472
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
3-fluoro-4-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]benzoic acid
CID 160556906
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one (CID 162609018) is 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one is C=C(C)C(C)CC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one?
The InChIKey is MQIINTMNJVFDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O2/c1-12(2)13(3)10-18(25)14-4-9-19(17(21)11-14)26-16-7-5-15(6-8-16)20(22,23)24/h4-9,11,13H,1,10H2,2-3H3.
What are the key properties of 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one?
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one has a molecular weight of 366.35 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one is sourced from PubChem (CID 162609018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).