(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride

C15H13Cl2F3O2 — CID 143298387

IUPAC(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride
SMILESC/C=C(\C=C/CCl)C(Oc1cccc(C(F)(F)F)c1)C(=O)Cl
InChIInChI=1S/C15H13Cl2F3O2/c1-2-10(5-4-8-16)13(14(17)21)22-12-7-3-6-11(9-12)15(18,19)20/h2-7,9,13H,8H2,1H3/b5-4-,10-2+
InChIKeyPTRPSRWIYBTCRZ-BNIAPZMKSA-N
MW353.17 g/mol
LogP4.96
Rot. Bonds6

About (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride

(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride (PubChem CID 143298387) has the molecular formula C15H13Cl2F3O2 and a molecular weight of 353.17 g/mol. Its IUPAC name is (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride.

Molecular Properties

Compound Name(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride
PubChem CID143298387
Molecular FormulaC15H13Cl2F3O2
Molecular Weight353.17 g/mol
Exact Mass352.02
IUPAC Name(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride
SMILESC/C=C(\C=C/CCl)C(Oc1cccc(C(F)(F)F)c1)C(=O)Cl
InChIInChI=1S/C15H13Cl2F3O2/c1-2-10(5-4-8-16)13(14(17)21)22-12-7-3-6-11(9-12)15(18,19)20/h2-7,9,13H,8H2,1H3/b5-4-,10-2+
InChIKeyPTRPSRWIYBTCRZ-BNIAPZMKSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
2-[3-(trifluoromethyl)phenoxy]pentan-3-one
CID 64868237
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149
1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 13405100
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
1-pentan-2-yloxy-3-(trifluoromethyl)benzene
CID 54046925
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
methyl 2-bromo-3-[3-(trifluoromethyl)phenoxy]propanoate
CID 81092547
1-bromo-3-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 87404421
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024

Frequently Asked Questions

What is the IUPAC name of (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride?
The IUPAC name of (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride (CID 143298387) is (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride.
What is the SMILES notation for (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride?
The canonical SMILES for (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride is C/C=C(\C=C/CCl)C(Oc1cccc(C(F)(F)F)c1)C(=O)Cl.
What is the InChIKey of (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride?
The InChIKey is PTRPSRWIYBTCRZ-BNIAPZMKSA-N. The full InChI is InChI=1S/C15H13Cl2F3O2/c1-2-10(5-4-8-16)13(14(17)21)22-12-7-3-6-11(9-12)15(18,19)20/h2-7,9,13H,8H2,1H3/b5-4-,10-2+.
What are the key properties of (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride?
(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride has a molecular weight of 353.17 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride is sourced from PubChem (CID 143298387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).