1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol

C12H24F3NO2 — CID 107263836

IUPAC1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol
SMILESCCCCOCC(O)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H24F3NO2/c1-4-5-6-18-8-11(17)7-16(10(2)3)9-12(13,14)15/h10-11,17H,4-9H2,1-3H3
InChIKeyTWCRWEIFCOKRBG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.44
Rot. Bonds9

About 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol

1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol (PubChem CID 107263836) has the molecular formula C12H24F3NO2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol
PubChem CID107263836
Molecular FormulaC12H24F3NO2
Molecular Weight271.32 g/mol
Exact Mass271.18
IUPAC Name1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol
SMILESCCCCOCC(O)CN(CC(F)(F)F)C(C)C
InChIInChI=1S/C12H24F3NO2/c1-4-5-6-18-8-11(17)7-16(10(2)3)9-12(13,14)15/h10-11,17H,4-9H2,1-3H3
InChIKeyTWCRWEIFCOKRBG-UHFFFAOYSA-N
XLogP2.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol (CID 107263836) is 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol is CCCCOCC(O)CN(CC(F)(F)F)C(C)C.
What is the InChIKey of 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol?
The InChIKey is TWCRWEIFCOKRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO2/c1-4-5-6-18-8-11(17)7-16(10(2)3)9-12(13,14)15/h10-11,17H,4-9H2,1-3H3.
What are the key properties of 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol?
1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol has a molecular weight of 271.32 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-2-ol is sourced from PubChem (CID 107263836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).