(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one

C20H16F6O3 — CID 10136775

IUPAC(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C20H16F6O3/c1-13-4-2-3-5-14(13)6-8-17(27)16-10-15(28-11-19(21,22)23)7-9-18(16)29-12-20(24,25)26/h2-10H,11-12H2,1H3/b8-6+
InChIKeyYQYWFNFMIUNTIA-SOFGYWHQSA-N
MW418.33 g/mol
LogP5.77
Rot. Bonds7

About (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one

(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 10136775) has the molecular formula C20H16F6O3 and a molecular weight of 418.33 g/mol. Its IUPAC name is (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID10136775
Molecular FormulaC20H16F6O3
Molecular Weight418.33 g/mol
Exact Mass418.10
IUPAC Name(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCc1ccccc1/C=C/C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C20H16F6O3/c1-13-4-2-3-5-14(13)6-8-17(27)16-10-15(28-11-19(21,22)23)7-9-18(16)29-12-20(24,25)26/h2-10H,11-12H2,1H3/b8-6+
InChIKeyYQYWFNFMIUNTIA-SOFGYWHQSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 10141189
sodium;1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone;(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;methane;methanol;4-(trifluoromethyl)benzaldehyde;hydroxide
CID 159038041
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
CID 143388362
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one (CID 10136775) is (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one is Cc1ccccc1/C=C/C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is YQYWFNFMIUNTIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16F6O3/c1-13-4-2-3-5-14(13)6-8-17(27)16-10-15(28-11-19(21,22)23)7-9-18(16)29-12-20(24,25)26/h2-10H,11-12H2,1H3/b8-6+.
What are the key properties of (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 418.33 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 10136775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).