(2,2,2-trifluoroacetyl) 3-chloropropanoate

C5H4ClF3O3 — CID 154350326

IUPAC(2,2,2-trifluoroacetyl) 3-chloropropanoate
SMILESO=C(CCCl)OC(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O3/c6-2-1-3(10)12-4(11)5(7,8)9/h1-2H2
InChIKeyMKPBDHKDPFFFPB-UHFFFAOYSA-N
MW204.53 g/mol
LogP1.25
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 3-chloropropanoate

(2,2,2-trifluoroacetyl) 3-chloropropanoate (PubChem CID 154350326) has the molecular formula C5H4ClF3O3 and a molecular weight of 204.53 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-chloropropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-chloropropanoate
PubChem CID154350326
Molecular FormulaC5H4ClF3O3
Molecular Weight204.53 g/mol
Exact Mass203.98
IUPAC Name(2,2,2-trifluoroacetyl) 3-chloropropanoate
SMILESO=C(CCCl)OC(=O)C(F)(F)F
InChIInChI=1S/C5H4ClF3O3/c6-2-1-3(10)12-4(11)5(7,8)9/h1-2H2
InChIKeyMKPBDHKDPFFFPB-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.53
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2-iodoacetyl) 2,2,2-trifluoroacetate
CID 87858141
(2,2,2-trifluoroacetyl) 3,3,3-trifluoropropanoate
CID 91252797
(2,2,2-trifluoroacetyl) decanoate
CID 18429126
(2,2,2-trifluoroacetyl) nonanoate
CID 18429125
(2,2,2-trifluoroacetyl) 4-(methylamino)butanoate
CID 166692390
(2,2,2-trifluoroacetyl) 4-pyrrol-1-ylbutanoate
CID 142653340
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
phosphanyl 3-chloropropanoate
CID 174972338
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
CID 87675460
bis(1,1,3,3,3-pentafluoroprop-1-en-2-yl) pentanedioate
CID 101472859

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-chloropropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-chloropropanoate (CID 154350326) is (2,2,2-trifluoroacetyl) 3-chloropropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-chloropropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-chloropropanoate is O=C(CCCl)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-chloropropanoate?
The InChIKey is MKPBDHKDPFFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O3/c6-2-1-3(10)12-4(11)5(7,8)9/h1-2H2.
What are the key properties of (2,2,2-trifluoroacetyl) 3-chloropropanoate?
(2,2,2-trifluoroacetyl) 3-chloropropanoate has a molecular weight of 204.53 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-chloropropanoate is sourced from PubChem (CID 154350326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).