1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate

C10H12F6O2 — CID 144517974

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate
SMILESC=CC(C)(CC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O2/c1-4-8(3,5-2)7(17)18-6(9(11,12)13)10(14,15)16/h4,6H,1,5H2,2-3H3
InChIKeyBLLZKSBVABLNBI-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.63
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate (PubChem CID 144517974) has the molecular formula C10H12F6O2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate
PubChem CID144517974
Molecular FormulaC10H12F6O2
Molecular Weight278.19 g/mol
Exact Mass278.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate
SMILESC=CC(C)(CC)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O2/c1-4-8(3,5-2)7(17)18-6(9(11,12)13)10(14,15)16/h4,6H,1,5H2,2-3H3
InChIKeyBLLZKSBVABLNBI-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-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

2,2-Di(trifluoromethyl)-4-pentenoic acid methyl ester
CID 21062493
4-Penten-2-ol, heptafluorobutyrate
CID 91695232
4-Penten-2-ol, pentafluoropropionate
CID 91710301
1,6-Heptadien-4-ol, heptafluorobutyrate
CID 91725223
Ethyl 2-tert-butyl-2-fluorobut-3-enoate
CID 135080501
Ethyl 2-prop-2-enyl-2-(trifluoromethyl)pent-4-enoate
CID 10489963
Ethyl 2-fluoro-2-(trifluoromethyl)pent-4-enoate
CID 10703818
2-Methyl-2-(trifluoromethyl)-4-pentenoic acid ethyl ester
CID 10846106
Ethyl 3-methyl-3-(trifluoromethyl)pent-4-enoate
CID 10910798
1,1,1,3,3,3-Hexafluoropropan-2-yl 2,2-dimethylbut-3-enoate
CID 53986489
3,3,4,4,5,5,5-Heptafluoropentan-2-yl pent-4-enoate
CID 59620821
1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
CID 88961696

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate (CID 144517974) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate is C=CC(C)(CC)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate?
The InChIKey is BLLZKSBVABLNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O2/c1-4-8(3,5-2)7(17)18-6(9(11,12)13)10(14,15)16/h4,6H,1,5H2,2-3H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate has a molecular weight of 278.19 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate is sourced from PubChem (CID 144517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).