1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol

C15H22F3NO2 — CID 103778824

IUPAC1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CNC(C)CC(F)(F)F
InChIInChI=1S/C15H22F3NO2/c1-10-5-4-6-11(2)14(10)21-9-13(20)8-19-12(3)7-15(16,17)18/h4-6,12-13,19-20H,7-9H2,1-3H3
InChIKeyPQNMLVUFKOJJCD-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.97
Rot. Bonds7

About 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol

1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol (PubChem CID 103778824) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
PubChem CID103778824
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)CNC(C)CC(F)(F)F
InChIInChI=1S/C15H22F3NO2/c1-10-5-4-6-11(2)14(10)21-9-13(20)8-19-12(3)7-15(16,17)18/h4-6,12-13,19-20H,7-9H2,1-3H3
InChIKeyPQNMLVUFKOJJCD-UHFFFAOYSA-N
XLogP2.97
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
2-[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]amino]-2-ethylpropane-1,3-diol
CID 103601368
1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 3992440
1-(2,6-dimethylphenoxy)-3-(hex-1-yn-3-ylamino)propan-2-ol
CID 106229867
(2S)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 52756844
1-(2,6-dimethylphenoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352285
1-(2,6-dimethylphenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633561
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol (CID 103778824) is 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol is Cc1cccc(C)c1OCC(O)CNC(C)CC(F)(F)F.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol?
The InChIKey is PQNMLVUFKOJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-10-5-4-6-11(2)14(10)21-9-13(20)8-19-12(3)7-15(16,17)18/h4-6,12-13,19-20H,7-9H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol?
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol has a molecular weight of 305.34 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 103778824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).