4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine

C13H20FNO3S — CID 104986185

IUPAC4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FNO3S/c1-3-19(16,17)8-4-5-12(15)10-6-7-13(18-2)11(14)9-10/h6-7,9,12H,3-5,8,15H2,1-2H3
InChIKeyDQMRVGWYEVWUAP-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.05
Rot. Bonds7

About 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine

4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine (PubChem CID 104986185) has the molecular formula C13H20FNO3S and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
PubChem CID104986185
Molecular FormulaC13H20FNO3S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
SMILESCCS(=O)(=O)CCCC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H20FNO3S/c1-3-19(16,17)8-4-5-12(15)10-6-7-13(18-2)11(14)9-10/h6-7,9,12H,3-5,8,15H2,1-2H3
InChIKeyDQMRVGWYEVWUAP-UHFFFAOYSA-N
XLogP2.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine
CID 82359979
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 116861391
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
6-amino-6-(3-fluoro-4-methoxyphenyl)hexanamide
CID 60860844
(1R)-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171201487
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
1-(3-fluoro-4-methoxyphenyl)-2-pentan-2-yloxyethanamine
CID 107524072
1-(3-fluoro-4-methoxyphenyl)-3-methylhexan-1-amine
CID 115845654
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine?
The IUPAC name of 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine (CID 104986185) is 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine is CCS(=O)(=O)CCCC(N)c1ccc(OC)c(F)c1.
What is the InChIKey of 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine?
The InChIKey is DQMRVGWYEVWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3S/c1-3-19(16,17)8-4-5-12(15)10-6-7-13(18-2)11(14)9-10/h6-7,9,12H,3-5,8,15H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine?
4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine has a molecular weight of 289.37 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 104986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).