[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol

C13H17BrFNO2 — CID 113249833

IUPAC[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
SMILESOCC1(NCc2cc(F)cc(Br)c2)CCOCC1
InChIInChI=1S/C13H17BrFNO2/c14-11-5-10(6-12(15)7-11)8-16-13(9-17)1-3-18-4-2-13/h5-7,16-17H,1-4,8-9H2
InChIKeyIAFQWFCGZORTJQ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.22
Rot. Bonds4

About [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol

[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol (PubChem CID 113249833) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
PubChem CID113249833
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
SMILESOCC1(NCc2cc(F)cc(Br)c2)CCOCC1
InChIInChI=1S/C13H17BrFNO2/c14-11-5-10(6-12(15)7-11)8-16-13(9-17)1-3-18-4-2-13/h5-7,16-17H,1-4,8-9H2
InChIKeyIAFQWFCGZORTJQ-UHFFFAOYSA-N
XLogP2.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3,5-difluorophenyl)methylamino]oxan-4-yl]methanol
CID 113338447
[1-[(3-bromo-5-fluorophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79710411
N-[(3-bromo-5-fluorophenyl)methyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158902
[4-[(4-bromo-3-methylphenyl)methylamino]oxan-4-yl]methanol
CID 71984686
[1-[(3-chloro-5-fluorophenyl)methylamino]cyclobutyl]methanol
CID 114453179
2-fluoro-5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]benzonitrile
CID 103758507
N-[(3-bromo-5-fluorophenyl)methyl]-1-methylcyclohexan-1-amine
CID 79710408
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclopentyl]methanol
CID 115282901
[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
CID 106297047
N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 79709588
2-(3-bromo-5-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
CID 116764652
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413

Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol?
The IUPAC name of [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol (CID 113249833) is [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol?
The canonical SMILES for [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol is OCC1(NCc2cc(F)cc(Br)c2)CCOCC1.
What is the InChIKey of [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol?
The InChIKey is IAFQWFCGZORTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c14-11-5-10(6-12(15)7-11)8-16-13(9-17)1-3-18-4-2-13/h5-7,16-17H,1-4,8-9H2.
What are the key properties of [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol?
[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol has a molecular weight of 318.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol is sourced from PubChem (CID 113249833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).