1,1,1-trifluoro-4-methylsulfonylbutan-2-amine

C5H10F3NO2S — CID 90424357

IUPAC1,1,1-trifluoro-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)C(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3
InChIKeyJNARGGWZZRSIPD-UHFFFAOYSA-N
MW205.20 g/mol
LogP0.31
Rot. Bonds3

About 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine

1,1,1-trifluoro-4-methylsulfonylbutan-2-amine (PubChem CID 90424357) has the molecular formula C5H10F3NO2S and a molecular weight of 205.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methylsulfonylbutan-2-amine
PubChem CID90424357
Molecular FormulaC5H10F3NO2S
Molecular Weight205.20 g/mol
Exact Mass205.04
IUPAC Name1,1,1-trifluoro-4-methylsulfonylbutan-2-amine
SMILESCS(=O)(=O)CCC(N)C(F)(F)F
InChIInChI=1S/C5H10F3NO2S/c1-12(10,11)3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3
InChIKeyJNARGGWZZRSIPD-UHFFFAOYSA-N
XLogP0.31
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methanesulfonylbutan-2-amine
CID 23562465
1-Methanesulfonylpropan-2-amine hydrochloride
CID 54593155
3-Trifluoromethanesulfonylpropan-1-amine hydrochloride
CID 155822804
1-(Ethanesulfonyl)propan-2-amine hydrochloride
CID 54593157
3-Difluoromethanesulfonylpropan-1-amine hydrochloride
CID 155821813
3-Amino-2-(trifluoromethyl)thietane 1,1-dioxide
CID 162787540
2-Amino-4-methylsulfonyl-butane-thiol
CID 85777341
1-Methanesulfonylpropan-2-amine
CID 54593156
3-Trifluoromethanesulfonylpropan-1-amine
CID 58111722
2,2-difluoro-N-propan-2-ylpropane-1-sulfonamide
CID 58525236
3-(2,2,2-Trifluoroethylsulfonyl)propan-1-amine
CID 58684065
3-(3-Fluoropropylsulfonyl)propan-1-amine
CID 58684153

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine (CID 90424357) is 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine is CS(=O)(=O)CCC(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine?
The InChIKey is JNARGGWZZRSIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO2S/c1-12(10,11)3-2-4(9)5(6,7)8/h4H,2-3,9H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine?
1,1,1-trifluoro-4-methylsulfonylbutan-2-amine has a molecular weight of 205.20 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 90424357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).