(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride

C10H5ClF4O — CID 57478964

IUPAC(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF4O/c11-9(16)4-2-6-1-3-8(12)7(5-6)10(13,14)15/h1-5H/b4-2+
InChIKeyBLAIKKALLYIUAS-DUXPYHPUSA-N
MW252.59 g/mol
LogP3.62
Rot. Bonds2

About (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride

(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride (PubChem CID 57478964) has the molecular formula C10H5ClF4O and a molecular weight of 252.59 g/mol. Its IUPAC name is (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
PubChem CID57478964
Molecular FormulaC10H5ClF4O
Molecular Weight252.59 g/mol
Exact Mass252.00
IUPAC Name(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF4O/c11-9(16)4-2-6-1-3-8(12)7(5-6)10(13,14)15/h1-5H/b4-2+
InChIKeyBLAIKKALLYIUAS-DUXPYHPUSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
1-fluoro-4-prop-1-enyl-2-(trifluoromethyl)benzene
CID 173058439
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
1-fluoro-4-(2-methylprop-1-enyl)-2-(trifluoromethyl)benzene
CID 23105944
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
CID 69023492
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
4-(4-bromobut-1-enyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 170497926
(E)-3-(3,5-difluorophenyl)prop-2-enoyl chloride
CID 11390069

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride (CID 57478964) is (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The InChIKey is BLAIKKALLYIUAS-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H5ClF4O/c11-9(16)4-2-6-1-3-8(12)7(5-6)10(13,14)15/h1-5H/b4-2+.
What are the key properties of (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
(E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride has a molecular weight of 252.59 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 57478964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).