(E)-4-(2,6-difluorophenyl)but-3-en-2-one

C10H8F2O — CID 18371119

IUPAC(E)-4-(2,6-difluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(F)cccc1F
InChIInChI=1S/C10H8F2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+
InChIKeyBLVPHVLDBNYNNO-AATRIKPKSA-N
MW182.17 g/mol
LogP2.57
Rot. Bonds2

About (E)-4-(2,6-difluorophenyl)but-3-en-2-one

(E)-4-(2,6-difluorophenyl)but-3-en-2-one (PubChem CID 18371119) has the molecular formula C10H8F2O and a molecular weight of 182.17 g/mol. Its IUPAC name is (E)-4-(2,6-difluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,6-difluorophenyl)but-3-en-2-one
PubChem CID18371119
Molecular FormulaC10H8F2O
Molecular Weight182.17 g/mol
Exact Mass182.05
IUPAC Name(E)-4-(2,6-difluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(F)cccc1F
InChIInChI=1S/C10H8F2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+
InChIKeyBLVPHVLDBNYNNO-AATRIKPKSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 52.57
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

ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
(E)-3-(2,6-difluorophenyl)prop-2-enoyl chloride
CID 11424232
4-(2,4,6-trifluorophenyl)but-3-en-2-one
CID 172817881
4-(3-chloro-2,6-difluorophenyl)but-3-en-2-one
CID 123503283
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
9-(2,6-difluorophenyl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 71344417
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
CID 131241877
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286
methyl (E)-3-(2-bromo-6-fluorophenyl)prop-2-enoate
CID 131239793

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-difluorophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,6-difluorophenyl)but-3-en-2-one (CID 18371119) is (E)-4-(2,6-difluorophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,6-difluorophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,6-difluorophenyl)but-3-en-2-one is CC(=O)/C=C/c1c(F)cccc1F.
What is the InChIKey of (E)-4-(2,6-difluorophenyl)but-3-en-2-one?
The InChIKey is BLVPHVLDBNYNNO-AATRIKPKSA-N. The full InChI is InChI=1S/C10H8F2O/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3/b6-5+.
What are the key properties of (E)-4-(2,6-difluorophenyl)but-3-en-2-one?
(E)-4-(2,6-difluorophenyl)but-3-en-2-one has a molecular weight of 182.17 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-difluorophenyl)but-3-en-2-one is sourced from PubChem (CID 18371119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).