1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol

C15H25F6NO — CID 156578956

IUPAC1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol
SMILESCCCCCCC1CC(C)N(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H25F6NO/c1-3-4-5-6-7-12-8-11(2)22(9-12)10-13(23,14(16,17)18)15(19,20)21/h11-12,23H,3-10H2,1-2H3
InChIKeyXBUSSLONEQRSGW-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.52
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol (PubChem CID 156578956) has the molecular formula C15H25F6NO and a molecular weight of 349.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol
PubChem CID156578956
Molecular FormulaC15H25F6NO
Molecular Weight349.36 g/mol
Exact Mass349.18
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol
SMILESCCCCCCC1CC(C)N(CC(O)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C15H25F6NO/c1-3-4-5-6-7-12-8-11(2)22(9-12)10-13(23,14(16,17)18)15(19,20)21/h11-12,23H,3-10H2,1-2H3
InChIKeyXBUSSLONEQRSGW-UHFFFAOYSA-N
XLogP4.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol (CID 156578956) is 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol is CCCCCCC1CC(C)N(CC(O)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol?
The InChIKey is XBUSSLONEQRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F6NO/c1-3-4-5-6-7-12-8-11(2)22(9-12)10-13(23,14(16,17)18)15(19,20)21/h11-12,23H,3-10H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol has a molecular weight of 349.36 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[(4-hexyl-2-methylpyrrolidin-1-yl)methyl]propan-2-ol is sourced from PubChem (CID 156578956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).