1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate

C6H6F4O2 — CID 139659236

IUPAC1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(F)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-3-4(11)12-5(2,7)6(8,9)10/h3H,1H2,2H3
InChIKeyKSRVKKNLBJYUAJ-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.96
Rot. Bonds2

About 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate

1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate (PubChem CID 139659236) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
PubChem CID139659236
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(F)C(F)(F)F
InChIInChI=1S/C6H6F4O2/c1-3-4(11)12-5(2,7)6(8,9)10/h3H,1H2,2H3
InChIKeyKSRVKKNLBJYUAJ-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl) prop-2-enoate
CID 139994874
trifluoromethyl prop-2-enoate
CID 10197737
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
tert-butyl prop-2-enoate;methanol
CID 174833528
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
bis(2-prop-2-enoyloxypropan-2-yl) (Z)-but-2-enedioate
CID 88763675
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate?
The IUPAC name of 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate (CID 139659236) is 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate.
What is the SMILES notation for 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate?
The canonical SMILES for 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate is C=CC(=O)OC(C)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate?
The InChIKey is KSRVKKNLBJYUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c1-3-4(11)12-5(2,7)6(8,9)10/h3H,1H2,2H3.
What are the key properties of 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate?
1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate has a molecular weight of 186.10 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate is sourced from PubChem (CID 139659236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).