(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate

C13H9F9O2 — CID 156764515

IUPAC(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
SMILESO=COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-9(24-7-23)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyCALGKMGOSROKMQ-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.76
Rot. Bonds7

About (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate

(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate (PubChem CID 156764515) has the molecular formula C13H9F9O2 and a molecular weight of 368.20 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
PubChem CID156764515
Molecular FormulaC13H9F9O2
Molecular Weight368.20 g/mol
Exact Mass368.05
IUPAC Name(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
SMILESO=COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H9F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-9(24-7-23)8-4-2-1-3-5-8/h1-5,7,9H,6H2
InChIKeyCALGKMGOSROKMQ-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.76
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

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
CID 156763883
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene
CID 175043636
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
1-phenylpentyl formate
CID 54289292
(2-nitro-1-phenylethyl) formate
CID 57260888
1-butyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)benzene
CID 156764295
(3-methyl-1-phenylbut-3-enyl) formate
CID 143506419
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156764462
1-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156764602
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-methylbenzene
CID 156764147
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate?
The IUPAC name of (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate (CID 156764515) is (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate?
The canonical SMILES for (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate is O=COC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate?
The InChIKey is CALGKMGOSROKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-9(24-7-23)8-4-2-1-3-5-8/h1-5,7,9H,6H2.
What are the key properties of (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate?
(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate has a molecular weight of 368.20 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate is sourced from PubChem (CID 156764515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).