2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate

C16H17F16NO2 — CID 141429901

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H17F16NO2/c1-2-3-4-5-6-33-9(34)35-7-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)8(17)18/h8H,2-7H2,1H3,(H,33,34)
InChIKeyCPFCRIDPSMYQAH-UHFFFAOYSA-N
MW559.29 g/mol
LogP7.01
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate (PubChem CID 141429901) has the molecular formula C16H17F16NO2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
PubChem CID141429901
Molecular FormulaC16H17F16NO2
Molecular Weight559.29 g/mol
Exact Mass559.10
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C16H17F16NO2/c1-2-3-4-5-6-33-9(34)35-7-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)8(17)18/h8H,2-7H2,1H3,(H,33,34)
InChIKeyCPFCRIDPSMYQAH-UHFFFAOYSA-N
XLogP7.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 57.01
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
6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)hexyl-(2-ethylhexyl)carbamic acid
CID 154495736
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
CID 88880024
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
CID 165365508
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate (CID 141429901) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate is CCCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate?
The InChIKey is CPFCRIDPSMYQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F16NO2/c1-2-3-4-5-6-33-9(34)35-7-10(19,20)12(23,24)14(27,28)16(31,32)15(29,30)13(25,26)11(21,22)8(17)18/h8H,2-7H2,1H3,(H,33,34).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate has a molecular weight of 559.29 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate is sourced from PubChem (CID 141429901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).