propan-2-yl 3,3-difluoroprop-2-enoate

C6H8F2O2 — CID 14616838

IUPACpropan-2-yl 3,3-difluoroprop-2-enoate
SMILESCC(C)OC(=O)C=C(F)F
InChIInChI=1S/C6H8F2O2/c1-4(2)10-6(9)3-5(7)8/h3-4H,1-2H3
InChIKeyRXILMJYNILELML-UHFFFAOYSA-N
MW150.12 g/mol
LogP1.72
Rot. Bonds2

About propan-2-yl 3,3-difluoroprop-2-enoate

propan-2-yl 3,3-difluoroprop-2-enoate (PubChem CID 14616838) has the molecular formula C6H8F2O2 and a molecular weight of 150.12 g/mol. Its IUPAC name is propan-2-yl 3,3-difluoroprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3,3-difluoroprop-2-enoate
PubChem CID14616838
Molecular FormulaC6H8F2O2
Molecular Weight150.12 g/mol
Exact Mass150.05
IUPAC Namepropan-2-yl 3,3-difluoroprop-2-enoate
SMILESCC(C)OC(=O)C=C(F)F
InChIInChI=1S/C6H8F2O2/c1-4(2)10-6(9)3-5(7)8/h3-4H,1-2H3
InChIKeyRXILMJYNILELML-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.12
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl 3,3-difluoroprop-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

dipropan-2-yl (Z)-2-iodobut-2-enedioate
CID 87641427
propan-2-yl (E)-3-acetamidobut-2-enoate
CID 10750015
propan-2-yl 3-amino-4-fluorohex-2-enoate
CID 139829368
trimethyl-[(Z)-3-oxo-3-propan-2-yloxyprop-1-enyl]azanium
CID 134994374
propan-2-yl 3-amino-4-fluorohept-2-enoate
CID 139829362
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
propan-2-yl 3-methylhept-2-enoate
CID 123660436
4-O-(1-iodopropan-2-yl) 1-O-propan-2-yl (Z)-but-2-enedioate
CID 174154485
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
propan-2-yl 4-oxobut-2-enoate
CID 86106379
propan-2-yl 2,3,3-trifluoroprop-2-enoate
CID 13033423

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3-difluoroprop-2-enoate?
The IUPAC name of propan-2-yl 3,3-difluoroprop-2-enoate (CID 14616838) is propan-2-yl 3,3-difluoroprop-2-enoate.
What is the SMILES notation for propan-2-yl 3,3-difluoroprop-2-enoate?
The canonical SMILES for propan-2-yl 3,3-difluoroprop-2-enoate is CC(C)OC(=O)C=C(F)F.
What is the InChIKey of propan-2-yl 3,3-difluoroprop-2-enoate?
The InChIKey is RXILMJYNILELML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2/c1-4(2)10-6(9)3-5(7)8/h3-4H,1-2H3.
What are the key properties of propan-2-yl 3,3-difluoroprop-2-enoate?
propan-2-yl 3,3-difluoroprop-2-enoate has a molecular weight of 150.12 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3-difluoroprop-2-enoate is sourced from PubChem (CID 14616838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).