acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride

C6H8ClF3O3 — CID 157038461

IUPACacetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride
SMILESCC(=O)O.C[C@H](C(=O)Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O.C2H4O2/c1-2(3(5)9)4(6,7)8;1-2(3)4/h2H,1H3;1H3,(H,3,4)/t2-;/m1./s1
InChIKeyDUONDJIZXDABCQ-HSHFZTNMSA-N
MW220.57 g/mol
LogP2.04
Rot. Bonds1

About acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride

acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride (PubChem CID 157038461) has the molecular formula C6H8ClF3O3 and a molecular weight of 220.57 g/mol. Its IUPAC name is acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride.

Molecular Properties

Compound Nameacetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride
PubChem CID157038461
Molecular FormulaC6H8ClF3O3
Molecular Weight220.57 g/mol
Exact Mass220.01
IUPAC Nameacetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride
SMILESCC(=O)O.C[C@H](C(=O)Cl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O.C2H4O2/c1-2(3(5)9)4(6,7)8;1-2(3)4/h2H,1H3;1H3,(H,3,4)/t2-;/m1./s1
InChIKeyDUONDJIZXDABCQ-HSHFZTNMSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;chloro(trifluoro)methane
CID 88651424
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;chloromethane;methanol;hydrate
CID 174924395
acetic acid;fluoroform
CID 87238268
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
2-(trifluoromethyl)butanoyl chloride
CID 87603675
3,3,3-trifluoro-2-methyl-N-propan-2-ylpropanamide
CID 130717889
(2R)-3,3,3-trifluoro-2-methyl-N-propan-2-ylpropanamide
CID 138551992
acetic acid
CID 158444727
acetic acid;ethane-1,1-diamine
CID 157325550
acetic acid;2-chloro-2-oxoacetic acid
CID 162320827

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride?
The IUPAC name of acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride (CID 157038461) is acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride.
What is the SMILES notation for acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride?
The canonical SMILES for acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride is CC(=O)O.C[C@H](C(=O)Cl)C(F)(F)F.
What is the InChIKey of acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride?
The InChIKey is DUONDJIZXDABCQ-HSHFZTNMSA-N. The full InChI is InChI=1S/C4H4ClF3O.C2H4O2/c1-2(3(5)9)4(6,7)8;1-2(3)4/h2H,1H3;1H3,(H,3,4)/t2-;/m1./s1.
What are the key properties of acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride?
acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride has a molecular weight of 220.57 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-3,3,3-trifluoro-2-methylpropanoyl chloride is sourced from PubChem (CID 157038461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).