3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C20H13F3O — CID 5036664

IUPAC3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3O/c21-20(22,23)17-9-4-8-16(13-17)19(24)12-11-15-7-3-6-14-5-1-2-10-18(14)15/h1-13H
InChIKeyLDFGMKKENVOPER-UHFFFAOYSA-N
MW326.32 g/mol
LogP5.75
Rot. Bonds3

About 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 5036664) has the molecular formula C20H13F3O and a molecular weight of 326.32 g/mol. Its IUPAC name is 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID5036664
Molecular FormulaC20H13F3O
Molecular Weight326.32 g/mol
Exact Mass326.09
IUPAC Name3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3O/c21-20(22,23)17-9-4-8-16(13-17)19(24)12-11-15-7-3-6-14-5-1-2-10-18(14)15/h1-13H
InChIKeyLDFGMKKENVOPER-UHFFFAOYSA-N
XLogP5.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.32
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 141495067
(E)-3-naphthalen-1-yl-1-naphthalen-2-ylprop-2-en-1-one
CID 6143927
(E)-1-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7946173
3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4184992
(E)-3-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6030994
(E)-1-(4-iodophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 6045199
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
naphthalen-1-yl 3-(trifluoromethyl)benzoate
CID 7913780
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
(E)-1-(2,4-difluorophenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 7945612
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 5036664) is 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(C=Cc1cccc2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is LDFGMKKENVOPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O/c21-20(22,23)17-9-4-8-16(13-17)19(24)12-11-15-7-3-6-14-5-1-2-10-18(14)15/h1-13H.
What are the key properties of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 326.32 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5036664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).