4-(2,2,2-trifluoroethylamino)butan-2-ol

C6H12F3NO — CID 64912475

IUPAC4-(2,2,2-trifluoroethylamino)butan-2-ol
SMILESCC(O)CCNCC(F)(F)F
InChIInChI=1S/C6H12F3NO/c1-5(11)2-3-10-4-6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyXKSQCDHDRTWVDI-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.91
Rot. Bonds4

About 4-(2,2,2-trifluoroethylamino)butan-2-ol

4-(2,2,2-trifluoroethylamino)butan-2-ol (PubChem CID 64912475) has the molecular formula C6H12F3NO and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)butan-2-ol.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)butan-2-ol
PubChem CID64912475
Molecular FormulaC6H12F3NO
Molecular Weight171.16 g/mol
Exact Mass171.09
IUPAC Name4-(2,2,2-trifluoroethylamino)butan-2-ol
SMILESCC(O)CCNCC(F)(F)F
InChIInChI=1S/C6H12F3NO/c1-5(11)2-3-10-4-6(7,8)9/h5,10-11H,2-4H2,1H3
InChIKeyXKSQCDHDRTWVDI-UHFFFAOYSA-N
XLogP0.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.91
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 4-(2,2,2-trifluoroethylamino)butan-2-ol?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)butan-2-ol (CID 64912475) is 4-(2,2,2-trifluoroethylamino)butan-2-ol.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)butan-2-ol?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)butan-2-ol is CC(O)CCNCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)butan-2-ol?
The InChIKey is XKSQCDHDRTWVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO/c1-5(11)2-3-10-4-6(7,8)9/h5,10-11H,2-4H2,1H3.
What are the key properties of 4-(2,2,2-trifluoroethylamino)butan-2-ol?
4-(2,2,2-trifluoroethylamino)butan-2-ol has a molecular weight of 171.16 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)butan-2-ol is sourced from PubChem (CID 64912475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).