(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C16H9F5O — CID 121234286

IUPAC(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F5O/c17-13-2-1-3-14(18)12(13)8-9-15(22)10-4-6-11(7-5-10)16(19,20)21/h1-9H/b9-8+
InChIKeyNTQBVMFHAXEGIL-CMDGGOBGSA-N
MW312.24 g/mol
LogP4.88
Rot. Bonds3

About (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 121234286) has the molecular formula C16H9F5O and a molecular weight of 312.24 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID121234286
Molecular FormulaC16H9F5O
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F5O/c17-13-2-1-3-14(18)12(13)8-9-15(22)10-4-6-11(7-5-10)16(19,20)21/h1-9H/b9-8+
InChIKeyNTQBVMFHAXEGIL-CMDGGOBGSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 54.88
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)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
N-[4-[3-(2,6-difluorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175356553
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
(E)-3-(2,6-difluorophenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55704218
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832942
1-(3-aminophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 57365100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 121234286) is (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is NTQBVMFHAXEGIL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H9F5O/c17-13-2-1-3-14(18)12(13)8-9-15(22)10-4-6-11(7-5-10)16(19,20)21/h1-9H/b9-8+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 312.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 121234286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).