4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol

C13H17ClFNO2 — CID 114842509

IUPAC4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2ccc(Cl)cc2F)CCOCC1
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-10(12(15)7-11)8-16-9-13(17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,8-9H2
InChIKeyPGWIIMZKSXBYAC-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.11
Rot. Bonds4

About 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol

4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol (PubChem CID 114842509) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
PubChem CID114842509
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2ccc(Cl)cc2F)CCOCC1
InChIInChI=1S/C13H17ClFNO2/c14-11-2-1-10(12(15)7-11)8-16-9-13(17)3-5-18-6-4-13/h1-2,7,16-17H,3-6,8-9H2
InChIKeyPGWIIMZKSXBYAC-UHFFFAOYSA-N
XLogP2.11
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 112607096
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
CID 113337838
N-[(4-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)oxan-4-amine
CID 106299696
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338499
4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol
CID 78928713
1-(4-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 102609714
4-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 79832590
3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
CID 106101839
4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 104646264

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol (CID 114842509) is 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol is OC1(CNCc2ccc(Cl)cc2F)CCOCC1.
What is the InChIKey of 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is PGWIIMZKSXBYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c14-11-2-1-10(12(15)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-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol?
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 273.73 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114842509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).