[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

C23H15F17O2 — CID 11445143

IUPAC[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESC[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C23H15F17O2/c1-11(13-7-6-12-4-2-3-5-14(12)10-13)42-15(41)8-9-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyKNPZOEYYMGZUJV-NSHDSACASA-N
MW646.34 g/mol
LogP9.23
Rot. Bonds11

About [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (PubChem CID 11445143) has the molecular formula C23H15F17O2 and a molecular weight of 646.34 g/mol. Its IUPAC name is [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.

Molecular Properties

Compound Name[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
PubChem CID11445143
Molecular FormulaC23H15F17O2
Molecular Weight646.34 g/mol
Exact Mass646.08
IUPAC Name[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESC[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C23H15F17O2/c1-11(13-7-6-12-4-2-3-5-14(12)10-13)42-15(41)8-9-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
InChIKeyKNPZOEYYMGZUJV-NSHDSACASA-N
XLogP9.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.34
LogP ≤ 59.23
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

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CID 61225
Methyl 2-naphthoate
CID 137605
Ethyl 2-naphthoate
CID 76363
Ethyl 2-naphthylacetate
CID 256821
5-Naphthalen-2-yloxolan-2-one
CID 252693
Ethyl 1-naphthoate
CID 76364
(2R)-2-(2-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570285
(2R)-2-(4-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570286
3-Methylidene-5-naphthalen-1-yloxolan-2-one
CID 44585300
Acetic acid 10-acetoxymethyl-anthracen-9-ylmethyl ester
CID 613145
Methyl 4-methylnaphthalene-1-carboxylate
CID 21973653
Diethylhexyl 2,6-naphthalate
CID 9954918

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The IUPAC name of [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (CID 11445143) is [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.
What is the SMILES notation for [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The canonical SMILES for [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is C[C@H](OC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The InChIKey is KNPZOEYYMGZUJV-NSHDSACASA-N. The full InChI is InChI=1S/C23H15F17O2/c1-11(13-7-6-12-4-2-3-5-14(12)10-13)42-15(41)8-9-16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
[(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate has a molecular weight of 646.34 g/mol, XLogP of 9.23, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-naphthalen-2-ylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is sourced from PubChem (CID 11445143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).