1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol

C15H30F3NO — CID 87796724

IUPAC1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol
SMILESCCCCCCN(CCCCC)C(C)C(O)C(F)(F)F
InChIInChI=1S/C15H30F3NO/c1-4-6-8-10-12-19(11-9-7-5-2)13(3)14(20)15(16,17)18/h13-14,20H,4-12H2,1-3H3
InChIKeyRKDYHVBZTQTOKB-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.37
Rot. Bonds11

About 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol

1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol (PubChem CID 87796724) has the molecular formula C15H30F3NO and a molecular weight of 297.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol
PubChem CID87796724
Molecular FormulaC15H30F3NO
Molecular Weight297.40 g/mol
Exact Mass297.23
IUPAC Name1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol
SMILESCCCCCCN(CCCCC)C(C)C(O)C(F)(F)F
InChIInChI=1S/C15H30F3NO/c1-4-6-8-10-12-19(11-9-7-5-2)13(3)14(20)15(16,17)18/h13-14,20H,4-12H2,1-3H3
InChIKeyRKDYHVBZTQTOKB-UHFFFAOYSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.37
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-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol (CID 87796724) is 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol is CCCCCCN(CCCCC)C(C)C(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol?
The InChIKey is RKDYHVBZTQTOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3NO/c1-4-6-8-10-12-19(11-9-7-5-2)13(3)14(20)15(16,17)18/h13-14,20H,4-12H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol?
1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol has a molecular weight of 297.40 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[hexyl(pentyl)amino]butan-2-ol is sourced from PubChem (CID 87796724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).