2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide

C12H17FN2O2S — CID 114233383

IUPAC2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide
SMILESCCNC(=O)CS(=O)Cc1ccc(F)cc1CN
InChIInChI=1S/C12H17FN2O2S/c1-2-15-12(16)8-18(17)7-9-3-4-11(13)5-10(9)6-14/h3-5H,2,6-8,14H2,1H3,(H,15,16)
InChIKeyKHZMMGREPBTOSI-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.67
Rot. Bonds6

About 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide

2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide (PubChem CID 114233383) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide
PubChem CID114233383
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide
SMILESCCNC(=O)CS(=O)Cc1ccc(F)cc1CN
InChIInChI=1S/C12H17FN2O2S/c1-2-15-12(16)8-18(17)7-9-3-4-11(13)5-10(9)6-14/h3-5H,2,6-8,14H2,1H3,(H,15,16)
InChIKeyKHZMMGREPBTOSI-UHFFFAOYSA-N
XLogP0.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
CID 94792964
[5-fluoro-2-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
CID 81333163
N-benzyl-2-[(S)-(5-fluoro-2-methoxyphenyl)methylsulfinyl]acetamide
CID 96548273
1-[2-(aminomethyl)-5-fluorophenyl]-3-ethylurea
CID 82508247
[4-fluoro-2-(pentylsulfinylmethyl)phenyl]methanamine
CID 107766810
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876
N-cyclopentyl-2-[(S)-(5-fluoro-2-methoxyphenyl)methylsulfinyl]acetamide
CID 96548269
2-(aminomethyl)-5-fluorobenzamide;hydrochloride
CID 173145989
2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 95599354
2-[(2-bromo-4-fluorophenyl)methylsulfinyl]-N-(4-methylphenyl)acetamide
CID 42953973
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(furan-2-ylmethyl)acetamide
CID 95313005

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide?
The IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide (CID 114233383) is 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide?
The canonical SMILES for 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide is CCNC(=O)CS(=O)Cc1ccc(F)cc1CN.
What is the InChIKey of 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide?
The InChIKey is KHZMMGREPBTOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-2-15-12(16)8-18(17)7-9-3-4-11(13)5-10(9)6-14/h3-5H,2,6-8,14H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide?
2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide has a molecular weight of 272.34 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide is sourced from PubChem (CID 114233383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).