4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol

C13H18FNO3 — CID 112607096

IUPAC4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
SMILESOc1c(F)cccc1CNCC1(O)CCOCC1
InChIInChI=1S/C13H18FNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2
InChIKeyITCXYYCSDCPQTN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.16
Rot. Bonds4

About 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol

4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol (PubChem CID 112607096) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
PubChem CID112607096
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
SMILESOc1c(F)cccc1CNCC1(O)CCOCC1
InChIInChI=1S/C13H18FNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2
InChIKeyITCXYYCSDCPQTN-UHFFFAOYSA-N
XLogP1.16
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 112606953
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929034
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
3-[[(2-bromo-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 114143452
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
1-(2,3-difluorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743661
2-bromo-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63934114
2-fluoro-6-[(oxolan-3-ylmethylamino)methyl]phenol
CID 112606580
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
CID 113337838

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol (CID 112607096) is 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol is Oc1c(F)cccc1CNCC1(O)CCOCC1.
What is the InChIKey of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is ITCXYYCSDCPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2.
What are the key properties of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 255.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 112607096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).