1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol

C8H16F3NO — CID 80559494

IUPAC1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-3-5-12-6-4-7(2,13)8(9,10)11/h12-13H,3-6H2,1-2H3
InChIKeyJONTZZAIXHEFQS-UHFFFAOYSA-N
MW199.22 g/mol
LogP1.69
Rot. Bonds5

About 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol

1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol (PubChem CID 80559494) has the molecular formula C8H16F3NO and a molecular weight of 199.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol
PubChem CID80559494
Molecular FormulaC8H16F3NO
Molecular Weight199.22 g/mol
Exact Mass199.12
IUPAC Name1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol
SMILESCCCNCCC(C)(O)C(F)(F)F
InChIInChI=1S/C8H16F3NO/c1-3-5-12-6-4-7(2,13)8(9,10)11/h12-13H,3-6H2,1-2H3
InChIKeyJONTZZAIXHEFQS-UHFFFAOYSA-N
XLogP1.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.69
H-Bond Donors ≤ 52
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-trifluoro-2-methyl-4-(propylamino)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol (CID 80559494) is 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol is CCCNCCC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol?
The InChIKey is JONTZZAIXHEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO/c1-3-5-12-6-4-7(2,13)8(9,10)11/h12-13H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol?
1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol has a molecular weight of 199.22 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-4-(propylamino)butan-2-ol is sourced from PubChem (CID 80559494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).