3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol

C12H12F7NO — CID 141033075

IUPAC3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
SMILESNC(O)(CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(20,21)7-6-8-4-2-1-3-5-8/h1-5,21H,6-7,20H2
InChIKeyNNIZOEKXOHLZBA-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.10
Rot. Bonds5

About 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol

3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol (PubChem CID 141033075) has the molecular formula C12H12F7NO and a molecular weight of 319.22 g/mol. Its IUPAC name is 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol.

Molecular Properties

Compound Name3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
PubChem CID141033075
Molecular FormulaC12H12F7NO
Molecular Weight319.22 g/mol
Exact Mass319.08
IUPAC Name3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol
SMILESNC(O)(CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(20,21)7-6-8-4-2-1-3-5-8/h1-5,21H,6-7,20H2
InChIKeyNNIZOEKXOHLZBA-UHFFFAOYSA-N
XLogP3.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The IUPAC name of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol (CID 141033075) is 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol.
What is the SMILES notation for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The canonical SMILES for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol is NC(O)(CCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
The InChIKey is NNIZOEKXOHLZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F7NO/c13-10(14,11(15,16)12(17,18)19)9(20,21)7-6-8-4-2-1-3-5-8/h1-5,21H,6-7,20H2.
What are the key properties of 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol?
3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol has a molecular weight of 319.22 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,5,5,6,6,6-heptafluoro-1-phenylhexan-3-ol is sourced from PubChem (CID 141033075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).