1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine

C14H22FNO3S — CID 106722549

IUPAC1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)cc(OCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22FNO3S/c1-14(2,3)20(17,18)6-5-19-13-8-11(10-16-4)7-12(15)9-13/h7-9,16H,5-6,10H2,1-4H3
InChIKeyXBXPXYAJLGTFNI-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.14
Rot. Bonds6

About 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine

1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine (PubChem CID 106722549) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
PubChem CID106722549
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)cc(OCCS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C14H22FNO3S/c1-14(2,3)20(17,18)6-5-19-13-8-11(10-16-4)7-12(15)9-13/h7-9,16H,5-6,10H2,1-4H3
InChIKeyXBXPXYAJLGTFNI-UHFFFAOYSA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
CID 106726636
1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 106722034
1-[4-[2-(3,5-difluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62784164
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 106722555
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722559
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
1-(chloromethyl)-3-fluoro-5-(2-propylsulfonylethoxy)benzene
CID 106726635
1-(2-tert-butylsulfonylethyl)-3-[(3,5-difluorophenyl)methyl]urea
CID 75371389
[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 106726358
[3-fluoro-5-(2-propylsulfonylethoxy)phenyl]methanol
CID 106726357
1-[3-fluoro-5-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 114345853
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine (CID 106722549) is 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine is CNCc1cc(F)cc(OCCS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine?
The InChIKey is XBXPXYAJLGTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-14(2,3)20(17,18)6-5-19-13-8-11(10-16-4)7-12(15)9-13/h7-9,16H,5-6,10H2,1-4H3.
What are the key properties of 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine?
1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine has a molecular weight of 303.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 106722549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).