3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate

C21H12F17NO2 — CID 3698193

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F17NO2/c22-14(23,8-9-41-13(40)39-12-7-3-5-10-4-1-2-6-11(10)12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-7H,8-9H2,(H,39,40)
InChIKeyPOBJJNLGHQDYKA-UHFFFAOYSA-N
MW633.30 g/mol
LogP8.79
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate (PubChem CID 3698193) has the molecular formula C21H12F17NO2 and a molecular weight of 633.30 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate
PubChem CID3698193
Molecular FormulaC21H12F17NO2
Molecular Weight633.30 g/mol
Exact Mass633.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate
SMILESO=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H12F17NO2/c22-14(23,8-9-41-13(40)39-12-7-3-5-10-4-1-2-6-11(10)12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-7H,8-9H2,(H,39,40)
InChIKeyPOBJJNLGHQDYKA-UHFFFAOYSA-N
XLogP8.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.30
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate (CID 3698193) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate is O=C(Nc1cccc2ccccc12)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate?
The InChIKey is POBJJNLGHQDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F17NO2/c22-14(23,8-9-41-13(40)39-12-7-3-5-10-4-1-2-6-11(10)12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-7H,8-9H2,(H,39,40).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate has a molecular weight of 633.30 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 3698193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).