2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol

C6H8F7NO — CID 62948392

IUPAC2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol
SMILESCC(N)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F7NO/c1-2(14)3(15)4(7,8)5(9,10)6(11,12)13/h2-3,15H,14H2,1H3
InChIKeyJRAGLFPCCTUAAH-UHFFFAOYSA-N
MW243.12 g/mol
LogP1.53
Rot. Bonds3

About 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol

2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol (PubChem CID 62948392) has the molecular formula C6H8F7NO and a molecular weight of 243.12 g/mol. Its IUPAC name is 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol.

Molecular Properties

Compound Name2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol
PubChem CID62948392
Molecular FormulaC6H8F7NO
Molecular Weight243.12 g/mol
Exact Mass243.05
IUPAC Name2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol
SMILESCC(N)C(O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F7NO/c1-2(14)3(15)4(7,8)5(9,10)6(11,12)13/h2-3,15H,14H2,1H3
InChIKeyJRAGLFPCCTUAAH-UHFFFAOYSA-N
XLogP1.53
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol?
The IUPAC name of 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol (CID 62948392) is 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol.
What is the SMILES notation for 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol?
The canonical SMILES for 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol is CC(N)C(O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol?
The InChIKey is JRAGLFPCCTUAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F7NO/c1-2(14)3(15)4(7,8)5(9,10)6(11,12)13/h2-3,15H,14H2,1H3.
What are the key properties of 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol?
2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol has a molecular weight of 243.12 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4,5,5,6,6,6-heptafluorohexan-3-ol is sourced from PubChem (CID 62948392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).