difluoromethyl 2-(trifluoromethyl)prop-2-enoate

C5H3F5O2 — CID 87786356

IUPACdifluoromethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c1-2(5(8,9)10)3(11)12-4(6)7/h4H,1H2
InChIKeyIDNPMRXKWMCTRV-UHFFFAOYSA-N
MW190.07 g/mol
LogP1.87
Rot. Bonds2

About difluoromethyl 2-(trifluoromethyl)prop-2-enoate

difluoromethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87786356) has the molecular formula C5H3F5O2 and a molecular weight of 190.07 g/mol. Its IUPAC name is difluoromethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namedifluoromethyl 2-(trifluoromethyl)prop-2-enoate
PubChem CID87786356
Molecular FormulaC5H3F5O2
Molecular Weight190.07 g/mol
Exact Mass190.01
IUPAC Namedifluoromethyl 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(F)F)C(F)(F)F
InChIInChI=1S/C5H3F5O2/c1-2(5(8,9)10)3(11)12-4(6)7/h4H,1H2
InChIKeyIDNPMRXKWMCTRV-UHFFFAOYSA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of difluoromethyl 2-(trifluoromethyl)prop-2-enoate (CID 87786356) is difluoromethyl 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for difluoromethyl 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for difluoromethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(F)F)C(F)(F)F.
What is the InChIKey of difluoromethyl 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is IDNPMRXKWMCTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O2/c1-2(5(8,9)10)3(11)12-4(6)7/h4H,1H2.
What are the key properties of difluoromethyl 2-(trifluoromethyl)prop-2-enoate?
difluoromethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 190.07 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87786356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).