3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol

C14H21F2NO3 — CID 106176538

IUPAC3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(OCC(O)CNCC(F)(F)CO)c(C)c1
InChIInChI=1S/C14H21F2NO3/c1-10-3-4-13(11(2)5-10)20-7-12(19)6-17-8-14(15,16)9-18/h3-5,12,17-19H,6-9H2,1-2H3
InChIKeyKIWGOSSCXNAYMQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.26
Rot. Bonds8

About 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol

3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol (PubChem CID 106176538) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
PubChem CID106176538
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
SMILESCc1ccc(OCC(O)CNCC(F)(F)CO)c(C)c1
InChIInChI=1S/C14H21F2NO3/c1-10-3-4-13(11(2)5-10)20-7-12(19)6-17-8-14(15,16)9-18/h3-5,12,17-19H,6-9H2,1-2H3
InChIKeyKIWGOSSCXNAYMQ-UHFFFAOYSA-N
XLogP1.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
CID 106176703
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-(2,4-dimethylphenoxy)-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propan-2-ol
CID 115454663
1-(2,4-dimethylphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633896
1-(2,4-dimethylphenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211708
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
1-(2-tert-butyl-4-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43343245
1-(2,4-dimethylphenoxy)-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473977
1-(4-bromoanilino)-3-(2,4-dimethylphenoxy)propan-2-ol
CID 60897977
1-(2,4-dimethylphenoxy)-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 82873087
1-(2,4-dimethylphenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61043492

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol (CID 106176538) is 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol is Cc1ccc(OCC(O)CNCC(F)(F)CO)c(C)c1.
What is the InChIKey of 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is KIWGOSSCXNAYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-10-3-4-13(11(2)5-10)20-7-12(19)6-17-8-14(15,16)9-18/h3-5,12,17-19H,6-9H2,1-2H3.
What are the key properties of 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol?
3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 289.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106176538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).