(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one

C18H15F3O2 — CID 132555327

IUPAC(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O2/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)23-12-18(19,20)21/h2-11H,12H2,1H3/b11-6+
InChIKeyCKYVENOGLVYOIX-IZZDOVSWSA-N
MW320.31 g/mol
LogP4.83
Rot. Bonds5

About (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one (PubChem CID 132555327) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
PubChem CID132555327
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3O2/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)23-12-18(19,20)21/h2-11H,12H2,1H3/b11-6+
InChIKeyCKYVENOGLVYOIX-IZZDOVSWSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoyl]benzonitrile
CID 60593947
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
bis((E)-1,3-bis(4-methylphenyl)prop-2-en-1-one);ethane;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;bis(1-methyl-4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]benzene);(E)-3-(4-methylphenyl)-1-[4-(4-methylphenyl)phenyl]prop-2-en-1-one;bis((4-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate)
CID 158344042
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one (CID 132555327) is (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CKYVENOGLVYOIX-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)23-12-18(19,20)21/h2-11H,12H2,1H3/b11-6+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one has a molecular weight of 320.31 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 132555327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).