prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate

C7H8ClF3O2 — CID 87523010

IUPACprop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(Cl)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-3-4-13-5(12)6(2,8)7(9,10)11/h3H,1,4H2,2H3
InChIKeyZAKHZTDQWHENOV-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.28
Rot. Bonds3

About prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate

prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 87523010) has the molecular formula C7H8ClF3O2 and a molecular weight of 216.59 g/mol. Its IUPAC name is prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
PubChem CID87523010
Molecular FormulaC7H8ClF3O2
Molecular Weight216.59 g/mol
Exact Mass216.02
IUPAC Nameprop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(Cl)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-3-4-13-5(12)6(2,8)7(9,10)11/h3H,1,4H2,2H3
InChIKeyZAKHZTDQWHENOV-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
prop-2-enyl 2,2-dibromobutanoate
CID 88675636
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
prop-2-enyl 2,2-dimethyl-4-oxobutanoate
CID 163211524
bis(prop-2-enyl) 2-(aminooxymethyl)-2-methylpropanedioate
CID 121263061
3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 79795491
prop-2-enyl 2,3,3,3-tetrafluoro-2-(1,1,3,3,3-pentafluoro-2-oxopropoxy)propanoate
CID 88513511
chloromethane;prop-2-enyl propanoate
CID 174815872
prop-2-enyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 87234106

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate (CID 87523010) is prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate is C=CCOC(=O)C(C)(Cl)C(F)(F)F.
What is the InChIKey of prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is ZAKHZTDQWHENOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O2/c1-3-4-13-5(12)6(2,8)7(9,10)11/h3H,1,4H2,2H3.
What are the key properties of prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate?
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 216.59 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 87523010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).