1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol

C14H18F13NO — CID 11488061

IUPAC1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
SMILESCC(C)N(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H18F13NO/c1-6(2)28(7(3)4)5-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-8,29H,5H2,1-4H3
InChIKeyJUWKOBUPPPSOGZ-UHFFFAOYSA-N
MW463.28 g/mol
LogP5.20
Rot. Bonds9

About 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol

1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol (PubChem CID 11488061) has the molecular formula C14H18F13NO and a molecular weight of 463.28 g/mol. Its IUPAC name is 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol.

Molecular Properties

Compound Name1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
PubChem CID11488061
Molecular FormulaC14H18F13NO
Molecular Weight463.28 g/mol
Exact Mass463.12
IUPAC Name1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol
SMILESCC(C)N(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H18F13NO/c1-6(2)28(7(3)4)5-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-8,29H,5H2,1-4H3
InChIKeyJUWKOBUPPPSOGZ-UHFFFAOYSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
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-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol?
The IUPAC name of 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol (CID 11488061) is 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol.
What is the SMILES notation for 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol?
The canonical SMILES for 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol is CC(C)N(CC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol?
The InChIKey is JUWKOBUPPPSOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F13NO/c1-6(2)28(7(3)4)5-8(29)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-8,29H,5H2,1-4H3.
What are the key properties of 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol?
1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol has a molecular weight of 463.28 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[di(propan-2-yl)amino]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ol is sourced from PubChem (CID 11488061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).