1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol

C13H17F4NO2 — CID 107687401

IUPAC1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
SMILESCCCNCc1ccc(OCC(O)C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4NO2/c1-2-5-18-7-9-3-4-11(10(14)6-9)20-8-12(19)13(15,16)17/h3-4,6,12,18-19H,2,5,7-8H2,1H3
InChIKeyOVNXRKVTUQBSRM-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.63
Rot. Bonds7

About 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol

1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol (PubChem CID 107687401) has the molecular formula C13H17F4NO2 and a molecular weight of 295.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
PubChem CID107687401
Molecular FormulaC13H17F4NO2
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Name1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol
SMILESCCCNCc1ccc(OCC(O)C(F)(F)F)c(F)c1
InChIInChI=1S/C13H17F4NO2/c1-2-5-18-7-9-3-4-11(10(14)6-9)20-8-12(19)13(15,16)17/h3-4,6,12,18-19H,2,5,7-8H2,1H3
InChIKeyOVNXRKVTUQBSRM-UHFFFAOYSA-N
XLogP2.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-3-[2-fluoro-4-(methylaminomethyl)phenoxy]propan-2-ol
CID 107686792
3-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 107688661
N-[[3-fluoro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 107687215
2-[2-fluoro-4-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 107687356
N-[[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107687145
3-[2-chloro-4-[(2-methoxyethylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899405
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 107742508
2-[2-fluoro-4-(propylaminomethyl)phenoxy]-N-methyl-N-propan-2-ylacetamide
CID 107687402
N-[[4-[2-(diethylamino)ethoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687173
1,1,1-trifluoro-3-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 113389652
N-(cyanomethyl)-2-[2-fluoro-4-(propylaminomethyl)phenoxy]acetamide
CID 107687312
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol (CID 107687401) is 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol is CCCNCc1ccc(OCC(O)C(F)(F)F)c(F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol?
The InChIKey is OVNXRKVTUQBSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO2/c1-2-5-18-7-9-3-4-11(10(14)6-9)20-8-12(19)13(15,16)17/h3-4,6,12,18-19H,2,5,7-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol?
1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol has a molecular weight of 295.28 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[2-fluoro-4-(propylaminomethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 107687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).