3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one

C10H11F2NO3S — CID 117412070

IUPAC3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)CCN)c1F
InChIInChI=1S/C10H11F2NO3S/c1-17(15,16)8-3-2-6(11)9(10(8)12)7(14)4-5-13/h2-3H,4-5,13H2,1H3
InChIKeyXSYSPASIBDOPFX-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.90
Rot. Bonds4

About 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one

3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one (PubChem CID 117412070) has the molecular formula C10H11F2NO3S and a molecular weight of 263.26 g/mol. Its IUPAC name is 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one
PubChem CID117412070
Molecular FormulaC10H11F2NO3S
Molecular Weight263.26 g/mol
Exact Mass263.04
IUPAC Name3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(F)c(C(=O)CCN)c1F
InChIInChI=1S/C10H11F2NO3S/c1-17(15,16)8-3-2-6(11)9(10(8)12)7(14)4-5-13/h2-3H,4-5,13H2,1H3
InChIKeyXSYSPASIBDOPFX-UHFFFAOYSA-N
XLogP0.90
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-methyl-3-methylsulfonylbenzamide
CID 123693486
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6-(2-aminoethyl)-2-fluoro-3-methylsulfonylphenol
CID 117337806
(2,3-difluoro-4-methylsulfonylphenyl)methanamine
CID 117315311
3-amino-1-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-one
CID 117412069
N-cyclopropyl-2,4-difluoro-3-propanoylbenzenesulfonamide
CID 70931231
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468852
1-[(2,6-difluoro-3-methylsulfonylphenyl)methyl]cyclopropan-1-ol
CID 117409974
ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
CID 117468789
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920
2-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370209

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one (CID 117412070) is 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one is CS(=O)(=O)c1ccc(F)c(C(=O)CCN)c1F.
What is the InChIKey of 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one?
The InChIKey is XSYSPASIBDOPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3S/c1-17(15,16)8-3-2-6(11)9(10(8)12)7(14)4-5-13/h2-3H,4-5,13H2,1H3.
What are the key properties of 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one?
3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one has a molecular weight of 263.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-difluoro-3-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 117412070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).