butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate

C8H11F3O2 — CID 175573048

IUPACbutyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
SMILESCCCCOC(=O)C(CF)=C(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-4-13-8(12)6(5-9)7(10)11/h2-5H2,1H3
InChIKeyQMEXNNLVZFNODH-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.45
Rot. Bonds5

About butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate

butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate (PubChem CID 175573048) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
PubChem CID175573048
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Namebutyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
SMILESCCCCOC(=O)C(CF)=C(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-4-13-8(12)6(5-9)7(10)11/h2-5H2,1H3
InChIKeyQMEXNNLVZFNODH-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The IUPAC name of butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate (CID 175573048) is butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate.
What is the SMILES notation for butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The canonical SMILES for butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate is CCCCOC(=O)C(CF)=C(F)F.
What is the InChIKey of butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The InChIKey is QMEXNNLVZFNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-3-4-13-8(12)6(5-9)7(10)11/h2-5H2,1H3.
What are the key properties of butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate has a molecular weight of 196.17 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate is sourced from PubChem (CID 175573048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).