2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol

C12H17F2NO — CID 107514658

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C12H17F2NO/c1-8-4-5-9(11(14)10(8)13)12(2,16)6-7-15-3/h4-5,15-16H,6-7H2,1-3H3
InChIKeyQRGSKOXHDLQOQH-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.09
Rot. Bonds4

About 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol

2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol (PubChem CID 107514658) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol
PubChem CID107514658
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol
SMILESCNCCC(C)(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C12H17F2NO/c1-8-4-5-9(11(14)10(8)13)12(2,16)6-7-15-3/h4-5,15-16H,6-7H2,1-3H3
InChIKeyQRGSKOXHDLQOQH-UHFFFAOYSA-N
XLogP2.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-difluoro-4-methylphenyl)-2-methylpropan-1-ol
CID 117289363
2-(4-bromothiophen-3-yl)-4-(methylamino)butan-2-ol
CID 79602621
2-(2,3-difluoro-4-methylphenyl)-2-methylpropan-1-amine
CID 107514700
1-(4-fluoro-2-methylphenyl)-2-methyl-4-(methylamino)butan-2-ol
CID 114349788
4-(tert-butylamino)-2-(2,4-dimethylphenyl)butan-2-ol
CID 66001267
1-(2,3-difluoro-4-methylphenyl)-1-(2-fluorophenyl)ethanol
CID 107512082
4-(tert-butylamino)-2-(2,4-difluorophenyl)butan-2-ol
CID 66001269
4-(ethylamino)-2-(2-fluoro-3-methoxyphenyl)butan-2-ol
CID 82811754
1-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)propan-1-ol
CID 107512247
3-(4-chloro-2-fluorophenyl)-N,3-dimethylbutan-1-amine
CID 81023609
4-(5-fluoro-2-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 105376290
1-(4-chloro-2-methylpentan-2-yl)-2,3-difluoro-4-methylbenzene
CID 107514442

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol (CID 107514658) is 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol is CNCCC(C)(O)c1ccc(C)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol?
The InChIKey is QRGSKOXHDLQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c1-8-4-5-9(11(14)10(8)13)12(2,16)6-7-15-3/h4-5,15-16H,6-7H2,1-3H3.
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol?
2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol has a molecular weight of 229.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-(methylamino)butan-2-ol is sourced from PubChem (CID 107514658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).