3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate

C13H9F9O2 — CID 87321833

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
SMILESO=C(OCCC(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)6-7-24-9(23)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCZFKXAUXVAWSHF-UHFFFAOYSA-N
MW368.20 g/mol
LogP4.70
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate

3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate (PubChem CID 87321833) 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-nonafluorohexyl benzoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
PubChem CID87321833
Molecular FormulaC13H9F9O2
Molecular Weight368.20 g/mol
Exact Mass368.05
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
SMILESO=C(OCCC(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)6-7-24-9(23)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyCZFKXAUXVAWSHF-UHFFFAOYSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)benzoate
CID 162489761
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methoxybenzoate
CID 100922443
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
6-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoyl]oxyhexyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)benzoate
CID 177401041
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[[4-(6-bromohexoxy)phenyl]diazenyl]benzoate
CID 101042766
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-[2-(4-dodecoxyphenyl)ethynyl]benzoate
CID 101148777

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate (CID 87321833) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate is O=C(OCCC(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-nonafluorohexyl benzoate?
The InChIKey is CZFKXAUXVAWSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O2/c14-10(15,11(16,17)12(18,19)13(20,21)22)6-7-24-9(23)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate has a molecular weight of 368.20 g/mol, XLogP of 4.70, 6 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-nonafluorohexyl benzoate is sourced from PubChem (CID 87321833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).