4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol

C13H19F2NO3 — CID 106246645

IUPAC4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC(O)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO3/c1-19-8-10(17)4-5-16-7-13(18)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3
InChIKeySWIPADWRGRRGER-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.99
Rot. Bonds8

About 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol

4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol (PubChem CID 106246645) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol
PubChem CID106246645
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC Name4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCC(O)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO3/c1-19-8-10(17)4-5-16-7-13(18)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3
InChIKeySWIPADWRGRRGER-UHFFFAOYSA-N
XLogP0.99
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]ethanol
CID 62842752
1-(2,4-difluorophenyl)-2-(2-ethoxyethylamino)ethanol
CID 54937805
3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]propane-1,2-diol
CID 66170151
1-(2,4-difluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904159
1-(2,4-difluorophenyl)-2-(2-ethylsulfonylethylamino)ethanol
CID 103710489
1-(2,4-difluorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]ethanol
CID 102905470
1-(2,4-difluorophenyl)-2-[(4,5-dimethylthiophen-2-yl)methylamino]ethanol
CID 65243575
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]butanamide
CID 54937600
1-(2,4-difluorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315194
3-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]methyl]pentan-3-ol
CID 65111103
2-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901420
1-(2,4-difluorophenyl)-2-(2-piperidin-1-ylethylamino)ethanol
CID 60970497

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol (CID 106246645) is 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol is COCC(O)CCNCC(O)c1ccc(F)cc1F.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol?
The InChIKey is SWIPADWRGRRGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-19-8-10(17)4-5-16-7-13(18)11-3-2-9(14)6-12(11)15/h2-3,6,10,13,16-18H,4-5,7-8H2,1H3.
What are the key properties of 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol?
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol has a molecular weight of 275.30 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol is sourced from PubChem (CID 106246645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).