1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol

C13H18F3NO2 — CID 166238865

IUPAC1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol
SMILESCC(C)OCc1cccc(NCC(O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-9(2)19-8-10-4-3-5-11(6-10)17-7-12(18)13(14,15)16/h3-6,9,12,17-18H,7-8H2,1-2H3
InChIKeyAUUMBZHMGBYXRC-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.95
Rot. Bonds6

About 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol

1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol (PubChem CID 166238865) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol
PubChem CID166238865
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol
SMILESCC(C)OCc1cccc(NCC(O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO2/c1-9(2)19-8-10-4-3-5-11(6-10)17-7-12(18)13(14,15)16/h3-6,9,12,17-18H,7-8H2,1-2H3
InChIKeyAUUMBZHMGBYXRC-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
4-(propan-2-yloxymethyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726179
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
3-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306277
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
1-[2-amino-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]phenyl]ethanone
CID 114092979
2-amino-3-methoxy-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 120987551
methyl 4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]pyridine-2-carboxylate
CID 113243750
(2S)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]butan-2-ol
CID 1477628
3-(3-chloro-4-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 83108551
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol (CID 166238865) is 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol is CC(C)OCc1cccc(NCC(O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol?
The InChIKey is AUUMBZHMGBYXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-9(2)19-8-10-4-3-5-11(6-10)17-7-12(18)13(14,15)16/h3-6,9,12,17-18H,7-8H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol has a molecular weight of 277.29 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(propan-2-yloxymethyl)anilino]propan-2-ol is sourced from PubChem (CID 166238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).