methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate

C7H3F9O3 — CID 11403991

IUPACmethyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3
InChIKeyMBDQOIDXSFHMFM-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.07
Rot. Bonds5

About methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate

methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate (PubChem CID 11403991) has the molecular formula C7H3F9O3 and a molecular weight of 306.08 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
PubChem CID11403991
Molecular FormulaC7H3F9O3
Molecular Weight306.08 g/mol
Exact Mass305.99
IUPAC Namemethyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3
InChIKeyMBDQOIDXSFHMFM-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
CID 11058590
2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoyl chloride
CID 131719956
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
2,2,3,3,4,4,5,5,6,6-decafluoro-N-methyl-6-(1,2,2-trifluoroethenoxy)hexanamide
CID 175997151
1,1,2,3,3,4,4,5,5-nonafluoro-5-(1,2,2-trifluoroethenoxy)pent-1-ene
CID 14496010
2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoyl fluoride
CID 100950644
N,N-diethyl-2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanamide
CID 154161384
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
1,1,2,2,3,3,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)pentane
CID 88551399
1-dimethoxyphosphoryl-1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propane
CID 13082389
2,2,3,3,4,4-hexafluoro-5-methoxy-5-oxopentanoic acid;hydrofluoride
CID 88741812
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate?
The IUPAC name of methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate (CID 11403991) is methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate?
The canonical SMILES for methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate?
The InChIKey is MBDQOIDXSFHMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F9O3/c1-18-4(17)5(11,12)6(13,14)7(15,16)19-3(10)2(8)9/h1H3.
What are the key properties of methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate?
methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate has a molecular weight of 306.08 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate is sourced from PubChem (CID 11403991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).