1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol

C12H16F3NO2 — CID 103876226

IUPAC1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c1-18-7-9(17)2-3-16-6-8-4-11(14)12(15)5-10(8)13/h4-5,9,16-17H,2-3,6-7H2,1H3
InChIKeyPPYSWLWOUMOELU-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.59
Rot. Bonds7

About 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol

1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol (PubChem CID 103876226) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
PubChem CID103876226
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol
SMILESCOCC(O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3NO2/c1-18-7-9(17)2-3-16-6-8-4-11(14)12(15)5-10(8)13/h4-5,9,16-17H,2-3,6-7H2,1H3
InChIKeyPPYSWLWOUMOELU-UHFFFAOYSA-N
XLogP1.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
4-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 114163606
4-[(3-chloro-2-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876397
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
CID 103876268
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
4-[(3,5-difluoro-6-hydrazinyl-2-pyridinyl)amino]-1-methoxybutan-2-ol
CID 106249041
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
3-bromo-4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]benzoic acid
CID 114163803
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-1-methoxybutan-2-ol
CID 106246645
2-[3-[(2,4,5-trifluorophenyl)methylamino]propoxy]ethanol
CID 103992547
2-methoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 102795122
4-[(5-bromo-2-pyridinyl)methylamino]-1-methoxybutan-2-ol
CID 103876253

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol?
The IUPAC name of 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol (CID 103876226) is 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol?
The canonical SMILES for 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol is COCC(O)CCNCc1cc(F)c(F)cc1F.
What is the InChIKey of 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol?
The InChIKey is PPYSWLWOUMOELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-18-7-9(17)2-3-16-6-8-4-11(14)12(15)5-10(8)13/h4-5,9,16-17H,2-3,6-7H2,1H3.
What are the key properties of 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol?
1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol has a molecular weight of 263.26 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(2,4,5-trifluorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 103876226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).