3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine

C11H15F2NO2S — CID 114935259

IUPAC3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H15F2NO2S/c1-8(5-6-14)17(15,16)7-9-10(12)3-2-4-11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyIXTGKUZEXBOTHA-UHFFFAOYSA-N
MW263.31 g/mol
LogP1.62
Rot. Bonds5

About 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine

3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine (PubChem CID 114935259) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
PubChem CID114935259
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine
SMILESCC(CCN)S(=O)(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H15F2NO2S/c1-8(5-6-14)17(15,16)7-9-10(12)3-2-4-11(9)13/h2-4,8H,5-7,14H2,1H3
InChIKeyIXTGKUZEXBOTHA-UHFFFAOYSA-N
XLogP1.62
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butan-1-amine
CID 107353778
3-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81194712
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195068
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195552
4-amino-N-[(2,6-difluorophenyl)methyl]-N-ethylpentanamide;hydrochloride
CID 120562001
2-[(3,4-difluorophenyl)methylsulfonyl]propan-1-amine
CID 82935441
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
N'-[(2,6-difluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62682578
4-amino-2-[(2,6-difluorophenyl)methyl]butanoic acid
CID 114935323
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine (CID 114935259) is 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine is CC(CCN)S(=O)(=O)Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine?
The InChIKey is IXTGKUZEXBOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-8(5-6-14)17(15,16)7-9-10(12)3-2-4-11(9)13/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine?
3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine has a molecular weight of 263.31 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfonyl]butan-1-amine is sourced from PubChem (CID 114935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).