4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol

C13H17F2NO2 — CID 78928993

IUPAC4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C13H17F2NO2/c14-11-1-2-12(15)10(7-11)8-16-9-13(17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,8-9H2
InChIKeyBJMWDVQOPKIOJI-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.60
Rot. Bonds4

About 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol

4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol (PubChem CID 78928993) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
PubChem CID78928993
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2cc(F)ccc2F)CCOCC1
InChIInChI=1S/C13H17F2NO2/c14-11-1-2-12(15)10(7-11)8-16-9-13(17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,8-9H2
InChIKeyBJMWDVQOPKIOJI-UHFFFAOYSA-N
XLogP1.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
1-(2,5-difluorophenyl)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]methanamine
CID 86843098
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 112607096
3-[[(4-fluoro-2-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 113337855
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
1-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115762
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,5-difluorophenyl)methanamine
CID 114757613
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
CID 113337838
1-(2-fluoro-5-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 113253102

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol (CID 78928993) is 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol is OC1(CNCc2cc(F)ccc2F)CCOCC1.
What is the InChIKey of 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is BJMWDVQOPKIOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-11-1-2-12(15)10(7-11)8-16-9-13(17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,8-9H2.
What are the key properties of 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol?
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 257.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78928993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).