4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine

C12H17F2NO2S — CID 81328252

IUPAC4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO2S/c1-2-17-9(8-15)5-6-18(16)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyDAXMCGKXEYUDMB-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.83
Rot. Bonds7

About 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine

4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine (PubChem CID 81328252) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine
PubChem CID81328252
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine
SMILESCCOC(CN)CCS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H17F2NO2S/c1-2-17-9(8-15)5-6-18(16)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyDAXMCGKXEYUDMB-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-difluorophenyl)sulfinyl-2-ethoxypropan-1-amine
CID 81328146
5-(3,4-difluorophenyl)sulfinylpentan-1-amine
CID 81328253
2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
CID 115477393
6-(3,4-difluorophenyl)sulfinyl-2,2-dimethylhexan-1-amine
CID 106714797
2-ethoxy-4-(2-fluoro-5-methylphenoxy)butan-1-amine
CID 64854417
1-(3,3-diethoxypropylsulfinyl)-4-propan-2-ylbenzene
CID 64641264
3-[(4-chlorophenyl)methylsulfinyl]-2-ethoxypropan-1-amine
CID 114792883
1,2-difluoro-4-[(S)-2-(4-methoxyphenyl)ethylsulfinyl]benzene
CID 99832944
4-(2,5-dichlorophenyl)sulfonyl-2-ethoxybutan-1-amine
CID 64696960
2-ethoxy-3-(4-methylsulfonylphenyl)sulfinylpropan-1-amine
CID 81333630
4-(2,4-difluorophenoxy)-2-ethoxybutan-1-amine
CID 63071046
2-fluoro-4-pentylsulfinylaniline
CID 81190922

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine?
The IUPAC name of 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine (CID 81328252) is 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine is CCOC(CN)CCS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine?
The InChIKey is DAXMCGKXEYUDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-2-17-9(8-15)5-6-18(16)10-3-4-11(13)12(14)7-10/h3-4,7,9H,2,5-6,8,15H2,1H3.
What are the key properties of 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine?
4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine has a molecular weight of 277.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfinyl-2-ethoxybutan-1-amine is sourced from PubChem (CID 81328252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).