(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one

C11H10F2O — CID 89339994

IUPAC(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(C(F)F)c1
InChIInChI=1S/C11H10F2O/c1-8(14)5-6-9-3-2-4-10(7-9)11(12)13/h2-7,11H,1H3/b6-5+
InChIKeyWKTZVRBFVPLVDY-AATRIKPKSA-N
MW196.20 g/mol
LogP3.23
Rot. Bonds3

About (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one

(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one (PubChem CID 89339994) has the molecular formula C11H10F2O and a molecular weight of 196.20 g/mol. Its IUPAC name is (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
PubChem CID89339994
Molecular FormulaC11H10F2O
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(C(F)F)c1
InChIInChI=1S/C11H10F2O/c1-8(14)5-6-9-3-2-4-10(7-9)11(12)13/h2-7,11H,1H3/b6-5+
InChIKeyWKTZVRBFVPLVDY-AATRIKPKSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 53.23
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

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
4-[3,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]but-3-en-2-one;4-[3-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one;4-[4-(1,2,2-trifluoroethyl)phenyl]but-3-en-2-one
CID 175477024
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
CID 115530172
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
3-[3-(dimethoxymethyl)phenyl]prop-2-enoic acid
CID 67628017
3-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide
CID 123524721

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one (CID 89339994) is (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one is CC(=O)/C=C/c1cccc(C(F)F)c1.
What is the InChIKey of (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is WKTZVRBFVPLVDY-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10F2O/c1-8(14)5-6-9-3-2-4-10(7-9)11(12)13/h2-7,11H,1H3/b6-5+.
What are the key properties of (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one?
(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 196.20 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 89339994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).