1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone

C15H19F2NO3 — CID 114950493

IUPAC1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
SMILESCN(CC(=O)c1ccc(F)cc1F)CC1(O)CCOCC1
InChIInChI=1S/C15H19F2NO3/c1-18(10-15(20)4-6-21-7-5-15)9-14(19)12-3-2-11(16)8-13(12)17/h2-3,8,20H,4-7,9-10H2,1H3
InChIKeyDVTDTMYUJQZVDM-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.62
Rot. Bonds5

About 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone

1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone (PubChem CID 114950493) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
PubChem CID114950493
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
SMILESCN(CC(=O)c1ccc(F)cc1F)CC1(O)CCOCC1
InChIInChI=1S/C15H19F2NO3/c1-18(10-15(20)4-6-21-7-5-15)9-14(19)12-3-2-11(16)8-13(12)17/h2-3,8,20H,4-7,9-10H2,1H3
InChIKeyDVTDTMYUJQZVDM-UHFFFAOYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950486
1-(2,4-difluorophenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797495
1-(3,4-dimethylphenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone
CID 114950501
1-(2,4-difluorophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanone
CID 61432500
4-[[(3,4-difluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746943
1-(4-fluorophenyl)-2-[(1-hydroxycyclopentyl)methyl-methylamino]ethanone
CID 114950412
2-[cyclopentylmethyl(methyl)amino]-1-(2,4-difluorophenyl)ethanone
CID 63630556
4-[[(4-ethylphenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115746894
4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115749285
5-bromo-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949575
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone (CID 114950493) is 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone is CN(CC(=O)c1ccc(F)cc1F)CC1(O)CCOCC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
The InChIKey is DVTDTMYUJQZVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-18(10-15(20)4-6-21-7-5-15)9-14(19)12-3-2-11(16)8-13(12)17/h2-3,8,20H,4-7,9-10H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone?
1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone has a molecular weight of 299.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]ethanone is sourced from PubChem (CID 114950493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).