1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate

C15H16F15NO2 — CID 88879560

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C15H16F15NO2/c1-2-3-4-5-6-31-8(32)33-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(17,18)7-16/h2-7H2,1H3,(H,31,32)
InChIKeyKRSXRZSOPZBWSQ-UHFFFAOYSA-N
MW527.27 g/mol
LogP6.67
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate (PubChem CID 88879560) has the molecular formula C15H16F15NO2 and a molecular weight of 527.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate
PubChem CID88879560
Molecular FormulaC15H16F15NO2
Molecular Weight527.27 g/mol
Exact Mass527.09
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C15H16F15NO2/c1-2-3-4-5-6-31-8(32)33-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(17,18)7-16/h2-7H2,1H3,(H,31,32)
InChIKeyKRSXRZSOPZBWSQ-UHFFFAOYSA-N
XLogP6.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.27
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl N-nonylcarbamate
CID 88898193
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
tert-butyl N-nonylcarbamate;ethane
CID 168941348
methyl N-nonylcarbamate
CID 5102101
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
2-fluoroethyl N-hexylcarbamate
CID 87287131
nonylcarbamoperoxoic acid
CID 140999734
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 160758432
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
[(1R)-1,2,2,3,3,4,4,5-octafluoropentyl] N-[4-[[(1R)-1,2,2,3,3,4,4,5-octafluoropentoxy]carbonylamino]butyl]carbamate
CID 92905451

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate (CID 88879560) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate is CCCCCCNC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate?
The InChIKey is KRSXRZSOPZBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F15NO2/c1-2-3-4-5-6-31-8(32)33-15(29,30)14(27,28)13(25,26)12(23,24)11(21,22)10(19,20)9(17,18)7-16/h2-7H2,1H3,(H,31,32).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate has a molecular weight of 527.27 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorooctyl N-hexylcarbamate is sourced from PubChem (CID 88879560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).