1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine

C12H18FNO3S — CID 82359979

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-3-6-18(15,16)8-11(14)9-4-5-12(17-2)10(13)7-9/h4-5,7,11H,3,6,8,14H2,1-2H3
InChIKeyQAAZERCXDRWQDF-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.66
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine

1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine (PubChem CID 82359979) has the molecular formula C12H18FNO3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine
PubChem CID82359979
Molecular FormulaC12H18FNO3S
Molecular Weight275.35 g/mol
Exact Mass275.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CC(N)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H18FNO3S/c1-3-6-18(15,16)8-11(14)9-4-5-12(17-2)10(13)7-9/h4-5,7,11H,3,6,8,14H2,1-2H3
InChIKeyQAAZERCXDRWQDF-UHFFFAOYSA-N
XLogP1.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-1-(3-fluoro-4-methoxyphenyl)butan-1-amine
CID 104986185
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
3-amino-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 65096717
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
(1S)-3-fluoro-1-(3-fluoro-4-methoxyphenyl)propan-1-amine;hydrochloride
CID 171221010
N'-ethyl-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 116934854
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]ethanesulfonamide
CID 47371507

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine (CID 82359979) is 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine is CCCS(=O)(=O)CC(N)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine?
The InChIKey is QAAZERCXDRWQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-3-6-18(15,16)8-11(14)9-4-5-12(17-2)10(13)7-9/h4-5,7,11H,3,6,8,14H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine?
1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine has a molecular weight of 275.35 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-propylsulfonylethanamine is sourced from PubChem (CID 82359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).