2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol

C13H19F2NO3 — CID 106176703

IUPAC2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
SMILESCc1cccc(OCC(O)CNCC(F)(F)CO)c1
InChIInChI=1S/C13H19F2NO3/c1-10-3-2-4-12(5-10)19-7-11(18)6-16-8-13(14,15)9-17/h2-5,11,16-18H,6-9H2,1H3
InChIKeySFVBMIOCQXQGMF-UHFFFAOYSA-N
MW275.29 g/mol
LogP0.95
Rot. Bonds8

About 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol

2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol (PubChem CID 106176703) has the molecular formula C13H19F2NO3 and a molecular weight of 275.29 g/mol. Its IUPAC name is 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
PubChem CID106176703
Molecular FormulaC13H19F2NO3
Molecular Weight275.29 g/mol
Exact Mass275.13
IUPAC Name2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol
SMILESCc1cccc(OCC(O)CNCC(F)(F)CO)c1
InChIInChI=1S/C13H19F2NO3/c1-10-3-2-4-12(5-10)19-7-11(18)6-16-8-13(14,15)9-17/h2-5,11,16-18H,6-9H2,1H3
InChIKeySFVBMIOCQXQGMF-UHFFFAOYSA-N
XLogP0.95
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]-2,2-difluoropropan-1-ol
CID 106176538
1-(3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 4728846
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632284
1-(3-methylphenoxy)butan-2-ol
CID 13089920
3-ethyl-1-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]pentan-2-ol
CID 106285812
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 115609480
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672
1-[(2,5-difluorophenyl)methylamino]-3-(3-methylphenoxy)propan-2-ol
CID 110906225
1-(3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585686
3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
CID 83176233
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol (CID 106176703) is 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol is Cc1cccc(OCC(O)CNCC(F)(F)CO)c1.
What is the InChIKey of 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol?
The InChIKey is SFVBMIOCQXQGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-10-3-2-4-12(5-10)19-7-11(18)6-16-8-13(14,15)9-17/h2-5,11,16-18H,6-9H2,1H3.
What are the key properties of 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol?
2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol has a molecular weight of 275.29 g/mol, XLogP of 0.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propan-1-ol is sourced from PubChem (CID 106176703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).