2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate

C9H12F7NO2 — CID 88880024

IUPAC2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
SMILESCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F7NO2/c1-2-3-4-17-6(18)19-5-7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18)
InChIKeyHGOKNPXHWMEPSU-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.35
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate

2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate (PubChem CID 88880024) has the molecular formula C9H12F7NO2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
PubChem CID88880024
Molecular FormulaC9H12F7NO2
Molecular Weight299.19 g/mol
Exact Mass299.08
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate
SMILESCCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F7NO2/c1-2-3-4-17-6(18)19-5-7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18)
InChIKeyHGOKNPXHWMEPSU-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.35
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
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
aminomethyl N-butylcarbamate
CID 139491046
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,4,4,4-hexafluorobutyl N-hexylcarbamate
CID 88898261
N-butyl-2,2-dichloro-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanamide
CID 22167598
(2,2-dimethyl-3-propan-2-yloxybutyl) N-butylcarbamate
CID 144862258
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate (CID 88880024) is 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate is CCCCNC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate?
The InChIKey is HGOKNPXHWMEPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7NO2/c1-2-3-4-17-6(18)19-5-7(10,11)8(12,13)9(14,15)16/h2-5H2,1H3,(H,17,18).
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate?
2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate has a molecular weight of 299.19 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl N-butylcarbamate is sourced from PubChem (CID 88880024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).