fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid

C5H2F9NO2 — CID 91202349

IUPACfluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid
SMILESO=C(O)N(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H2F9NO2/c6-1(7)3(8,9)4(10,11)5(12,13)15(14)2(16)17/h1H,(H,16,17)
InChIKeyCNHQCANVLLHOBY-UHFFFAOYSA-N
MW279.06 g/mol
LogP2.98
Rot. Bonds4

About fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid

fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid (PubChem CID 91202349) has the molecular formula C5H2F9NO2 and a molecular weight of 279.06 g/mol. Its IUPAC name is fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid.

Molecular Properties

Compound Namefluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid
PubChem CID91202349
Molecular FormulaC5H2F9NO2
Molecular Weight279.06 g/mol
Exact Mass278.99
IUPAC Namefluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid
SMILESO=C(O)N(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C5H2F9NO2/c6-1(7)3(8,9)4(10,11)5(12,13)15(14)2(16)17/h1H,(H,16,17)
InChIKeyCNHQCANVLLHOBY-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-pentadecafluorooctyl hydrogen carbonate
CID 89413924
2,2,3,3,4,4-hexafluorobutanoic acid;silver
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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononaneperoxoate
CID 23112153
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CID 163324597
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-henicosafluoroundecan-1-ol
CID 87824444
trifluoromethanol;1,1,1,2,2,3,3,4,4,5,5-undecafluoropentane
CID 174966166
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexacosafluorotridecan-1-ol
CID 118339748

Frequently Asked Questions

What is the IUPAC name of fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid?
The IUPAC name of fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid (CID 91202349) is fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid.
What is the SMILES notation for fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid?
The canonical SMILES for fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid is O=C(O)N(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid?
The InChIKey is CNHQCANVLLHOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F9NO2/c6-1(7)3(8,9)4(10,11)5(12,13)15(14)2(16)17/h1H,(H,16,17).
What are the key properties of fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid?
fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid has a molecular weight of 279.06 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro(1,1,2,2,3,3,4,4-octafluorobutyl)carbamic acid is sourced from PubChem (CID 91202349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).