(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate

C27H22F17NO2 — CID 23651516

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)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/C27H22F17NO2/c1-4-13-45(17-10-9-15-7-5-6-8-16(15)14-17)18(46)47-19(2,3)11-12-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h4-10,14H,1,11-13H2,2-3H3
InChIKeyXOIGDVLSCKLUNZ-UHFFFAOYSA-N
MW715.44 g/mol
LogP10.54
Rot. Bonds13

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate (PubChem CID 23651516) has the molecular formula C27H22F17NO2 and a molecular weight of 715.44 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate
PubChem CID23651516
Molecular FormulaC27H22F17NO2
Molecular Weight715.44 g/mol
Exact Mass715.14
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)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/C27H22F17NO2/c1-4-13-45(17-10-9-15-7-5-6-8-16(15)14-17)18(46)47-19(2,3)11-12-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h4-10,14H,1,11-13H2,2-3H3
InChIKeyXOIGDVLSCKLUNZ-UHFFFAOYSA-N
XLogP10.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.44
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate (CID 23651516) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)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 (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate?
The InChIKey is XOIGDVLSCKLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F17NO2/c1-4-13-45(17-10-9-15-7-5-6-8-16(15)14-17)18(46)47-19(2,3)11-12-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h4-10,14H,1,11-13H2,2-3H3.
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate?
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate has a molecular weight of 715.44 g/mol, XLogP of 10.54, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-yl) N-naphthalen-2-yl-N-prop-2-enylcarbamate is sourced from PubChem (CID 23651516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).