3-(2,2,2-trifluoroethoxy)propanoyl chloride

C5H6ClF3O2 — CID 104701952

IUPAC3-(2,2,2-trifluoroethoxy)propanoyl chloride
SMILESO=C(Cl)CCOCC(F)(F)F
InChIInChI=1S/C5H6ClF3O2/c6-4(10)1-2-11-3-5(7,8)9/h1-3H2
InChIKeyBKEPOJLLHVHSPB-UHFFFAOYSA-N
MW190.55 g/mol
LogP1.72
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)propanoyl chloride

3-(2,2,2-trifluoroethoxy)propanoyl chloride (PubChem CID 104701952) has the molecular formula C5H6ClF3O2 and a molecular weight of 190.55 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propanoyl chloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propanoyl chloride
PubChem CID104701952
Molecular FormulaC5H6ClF3O2
Molecular Weight190.55 g/mol
Exact Mass190.00
IUPAC Name3-(2,2,2-trifluoroethoxy)propanoyl chloride
SMILESO=C(Cl)CCOCC(F)(F)F
InChIInChI=1S/C5H6ClF3O2/c6-4(10)1-2-11-3-5(7,8)9/h1-3H2
InChIKeyBKEPOJLLHVHSPB-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.55
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl 3-chloro-3-oxopropanoate
CID 10889022
2,2-Difluoro-3-[(2-methylpropan-2-yl)oxy]propanoyl chloride
CID 13765767
CF3CH2OCF2CF2COCl
CID 131719394
3-(1,1,1,2,3,3,3-Heptafluoropropan-2-yloxy)propanoyl chloride
CID 139724214
2,2-Difluoro-3-methoxypropanoyl chloride
CID 140239356
3-(Trifluoromethoxy)propanoyl chloride
CID 172214209
3-(2,2-Difluoroethoxy)propanoyl chloride
CID 103208649

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propanoyl chloride?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propanoyl chloride (CID 104701952) is 3-(2,2,2-trifluoroethoxy)propanoyl chloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propanoyl chloride?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propanoyl chloride is O=C(Cl)CCOCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propanoyl chloride?
The InChIKey is BKEPOJLLHVHSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClF3O2/c6-4(10)1-2-11-3-5(7,8)9/h1-3H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propanoyl chloride?
3-(2,2,2-trifluoroethoxy)propanoyl chloride has a molecular weight of 190.55 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propanoyl chloride is sourced from PubChem (CID 104701952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).