1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate

C7HF13O2 — CID 91133971

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
SMILESO=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7HF13O2/c8-2(9,4(12,13)6(16,17)18)3(10,11)5(14,15)7(19,20)22-1-21/h1H
InChIKeyMDVQAFZQCLCZJA-UHFFFAOYSA-N
MW364.06 g/mol
LogP3.86
Rot. Bonds6

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate (PubChem CID 91133971) has the molecular formula C7HF13O2 and a molecular weight of 364.06 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
PubChem CID91133971
Molecular FormulaC7HF13O2
Molecular Weight364.06 g/mol
Exact Mass363.98
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate
SMILESO=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7HF13O2/c8-2(9,4(12,13)6(16,17)18)3(10,11)5(14,15)7(19,20)22-1-21/h1H
InChIKeyMDVQAFZQCLCZJA-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.06
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl formate
CID 91152091
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylperoxy)heptane
CID 139654060
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
[1,1,1,3,3,4,4-heptafluoro-4-formyloxy-2-(trifluoromethyl)butan-2-yl] 2,2,3,3,3-pentafluoropropanoate
CID 20760912
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanal
CID 91543394
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanal
CID 23080700
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate (CID 91133971) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate is O=COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate?
The InChIKey is MDVQAFZQCLCZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF13O2/c8-2(9,4(12,13)6(16,17)18)3(10,11)5(14,15)7(19,20)22-1-21/h1H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate has a molecular weight of 364.06 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl formate is sourced from PubChem (CID 91133971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).