benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C14H11F9O2 — CID 177435573

IUPACbenzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)7-6-10(24)25-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeySFHUBIRIRWPKLI-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.98
Rot. Bonds7

About benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 177435573) has the molecular formula C14H11F9O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Namebenzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID177435573
Molecular FormulaC14H11F9O2
Molecular Weight382.22 g/mol
Exact Mass382.06
IUPAC Namebenzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)7-6-10(24)25-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeySFHUBIRIRWPKLI-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.98
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

benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
CID 11643068
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753
5-O-benzyl 1-O-(trifluoromethyl) 2-oxopentanedioate
CID 162536691
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
CID 11707866
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
(2R)-2-amino-2-anilino-5-oxo-5-phenylmethoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 70045446

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 177435573) is benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is SFHUBIRIRWPKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)7-6-10(24)25-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 382.22 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 177435573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).