3,3,3-trifluoropropyl prop-2-enoate

C6H7F3O2 — CID 14671033

IUPAC3,3,3-trifluoropropyl prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-5(10)11-4-3-6(7,8)9/h2H,1,3-4H2
InChIKeyNWBWGFFZPIVONT-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About 3,3,3-trifluoropropyl prop-2-enoate

3,3,3-trifluoropropyl prop-2-enoate (PubChem CID 14671033) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl prop-2-enoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl prop-2-enoate
PubChem CID14671033
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name3,3,3-trifluoropropyl prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-2-5(10)11-4-3-6(7,8)9/h2H,1,3-4H2
InChIKeyNWBWGFFZPIVONT-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,3-trifluoropropyl 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

CID 67845
CID 67845
CID 67744
CID 67744
CID 67829
CID 67829
CID 67923
CID 67923
CID 75096
CID 75096
CID 9842
CID 9842
CID 5371261
CID 5371261
CID 81865
CID 81865
CID 83092
CID 83092
CID 2774977
CID 2774977
CID 67889
CID 67889
CID 2782529
CID 2782529

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl prop-2-enoate?
The IUPAC name of 3,3,3-trifluoropropyl prop-2-enoate (CID 14671033) is 3,3,3-trifluoropropyl prop-2-enoate.
What is the SMILES notation for 3,3,3-trifluoropropyl prop-2-enoate?
The canonical SMILES for 3,3,3-trifluoropropyl prop-2-enoate is C=CC(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl prop-2-enoate?
The InChIKey is NWBWGFFZPIVONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-2-5(10)11-4-3-6(7,8)9/h2H,1,3-4H2.
What are the key properties of 3,3,3-trifluoropropyl prop-2-enoate?
3,3,3-trifluoropropyl prop-2-enoate has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl prop-2-enoate is sourced from PubChem (CID 14671033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).