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

C10H6ClF3O — CID 5375564

IUPAC(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O/c11-9(15)5-4-7-2-1-3-8(6-7)10(12,13)14/h1-6H/b5-4+
InChIKeyHGQSKTQYEWJJRZ-SNAWJCMRSA-N
MW234.60 g/mol
LogP3.48
Rot. Bonds2

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

(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride (PubChem CID 5375564) has the molecular formula C10H6ClF3O and a molecular weight of 234.60 g/mol. Its IUPAC name is (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
PubChem CID5375564
Molecular FormulaC10H6ClF3O
Molecular Weight234.60 g/mol
Exact Mass234.01
IUPAC Name(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3O/c11-9(15)5-4-7-2-1-3-8(6-7)10(12,13)14/h1-6H/b5-4+
InChIKeyHGQSKTQYEWJJRZ-SNAWJCMRSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.60
LogP ≤ 53.48
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)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 71983148
N-(2-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 874967
(2,6-dichlorophenyl)methyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 3560338
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
1-adamantylmethyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353022
3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxolane-2,4-dione
CID 57161670
(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride (CID 5375564) is (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
The InChIKey is HGQSKTQYEWJJRZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H6ClF3O/c11-9(15)5-4-7-2-1-3-8(6-7)10(12,13)14/h1-6H/b5-4+.
What are the key properties of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride?
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride has a molecular weight of 234.60 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 5375564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).