2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol

C12H17F2NO3S — CID 106506974

IUPAC2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCC(CN)(CO)c1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO3S/c1-19(17,18)3-2-12(7-15,8-16)9-4-10(13)6-11(14)5-9/h4-6,16H,2-3,7-8,15H2,1H3
InChIKeyFVZZIXYGTWUNPF-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.59
Rot. Bonds6

About 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol

2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 106506974) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol
PubChem CID106506974
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCC(CN)(CO)c1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NO3S/c1-19(17,18)3-2-12(7-15,8-16)9-4-10(13)6-11(14)5-9/h4-6,16H,2-3,7-8,15H2,1H3
InChIKeyFVZZIXYGTWUNPF-UHFFFAOYSA-N
XLogP0.59
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-(3,5-difluorophenyl)octan-1-ol
CID 106506958
2-(3,5-difluorophenyl)-2-ethylbutan-1-amine
CID 61496563
1-[1-bromo-2-(bromomethyl)-4-methylsulfonylbutan-2-yl]-3-fluorobenzene
CID 79456551
2-(aminomethyl)-2-(3,5-difluorophenyl)-3-(4-methylphenyl)propan-1-ol
CID 106506993
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
2-(aminomethyl)-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-ol
CID 106730839
2-(aminomethyl)-3-(2-bromophenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 106506992
2-(aminomethyl)-3-(5-chlorothiophen-2-yl)-2-(3,5-difluorophenyl)propan-1-ol
CID 106506959
2-(aminomethyl)-3-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 106506969
2-(aminomethyl)-2-(4-fluorophenyl)-6-methylheptan-1-ol
CID 106505955
2-(aminomethyl)-3-(3,5-difluorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 106507369
2-(aminomethyl)-2-(4-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 106490929

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol (CID 106506974) is 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCC(CN)(CO)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is FVZZIXYGTWUNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-19(17,18)3-2-12(7-15,8-16)9-4-10(13)6-11(14)5-9/h4-6,16H,2-3,7-8,15H2,1H3.
What are the key properties of 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol?
2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 293.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3,5-difluorophenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 106506974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).