3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate

C9H12F4O2 — CID 141398863

IUPAC3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(F)(F)C(F)(F)CC
InChIInChI=1S/C9H12F4O2/c1-4-7(14)15-6(3)9(12,13)8(10,11)5-2/h4,6H,1,5H2,2-3H3
InChIKeyDNRWRSXNWCGRRR-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.78
Rot. Bonds5

About 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate

3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate (PubChem CID 141398863) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate.

Molecular Properties

Compound Name3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
PubChem CID141398863
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(F)(F)C(F)(F)CC
InChIInChI=1S/C9H12F4O2/c1-4-7(14)15-6(3)9(12,13)8(10,11)5-2/h4,6H,1,5H2,2-3H3
InChIKeyDNRWRSXNWCGRRR-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
(3,3,5,5,5-pentafluoro-4-hydroxypentan-2-yl) prop-2-enoate
CID 58995488
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
(3-ethyl-3-phosphonooxypentan-2-yl) prop-2-enoate
CID 170161205
CID 172734708
CID 172734708
1-(1-prop-2-enoyloxyethoxy)ethyl prop-2-enoate
CID 18008699
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
methyl 2,2-difluoro-3-prop-2-enoyloxypentanoate
CID 138566994
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
2,2-bis(1-prop-2-enoyloxyethyl)octanoic acid
CID 174919963
(4-ethenyl-4-ethylhexa-1,5-dien-3-yl) prop-2-enoate
CID 175020682
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate?
The IUPAC name of 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate (CID 141398863) is 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate.
What is the SMILES notation for 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate?
The canonical SMILES for 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(F)(F)C(F)(F)CC.
What is the InChIKey of 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate?
The InChIKey is DNRWRSXNWCGRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O2/c1-4-7(14)15-6(3)9(12,13)8(10,11)5-2/h4,6H,1,5H2,2-3H3.
What are the key properties of 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate?
3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate has a molecular weight of 228.18 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluorohexan-2-yl prop-2-enoate is sourced from PubChem (CID 141398863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).