1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol

C10H8F15NO — CID 42614466

IUPAC1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol
SMILESNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F15NO/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2,26H2
InChIKeyJPAVGZWMFGAFCC-UHFFFAOYSA-N
MW443.15 g/mol
LogP4.07
Rot. Bonds7

About 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol

1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol (PubChem CID 42614466) has the molecular formula C10H8F15NO and a molecular weight of 443.15 g/mol. Its IUPAC name is 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol.

Molecular Properties

Compound Name1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol
PubChem CID42614466
Molecular FormulaC10H8F15NO
Molecular Weight443.15 g/mol
Exact Mass443.04
IUPAC Name1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol
SMILESNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F15NO/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2,26H2
InChIKeyJPAVGZWMFGAFCC-UHFFFAOYSA-N
XLogP4.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.15
LogP ≤ 54.07
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 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol?
The IUPAC name of 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol (CID 42614466) is 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol.
What is the SMILES notation for 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol?
The canonical SMILES for 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol is NCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol?
The InChIKey is JPAVGZWMFGAFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F15NO/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25/h3,27H,1-2,26H2.
What are the key properties of 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol?
1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol has a molecular weight of 443.15 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonan-2-ol is sourced from PubChem (CID 42614466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).