2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide

C9H17F3N2O2S — CID 114233420

IUPAC2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-2-3-14-8(15)6-17(16)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeySHINGLXQULIGHS-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.40
Rot. Bonds7

About 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide

2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide (PubChem CID 114233420) has the molecular formula C9H17F3N2O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide
PubChem CID114233420
Molecular FormulaC9H17F3N2O2S
Molecular Weight274.31 g/mol
Exact Mass274.10
IUPAC Name2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide
SMILESCCCNC(=O)CS(=O)CC(CN)C(F)(F)F
InChIInChI=1S/C9H17F3N2O2S/c1-2-3-14-8(15)6-17(16)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15)
InChIKeySHINGLXQULIGHS-UHFFFAOYSA-N
XLogP0.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[2-({2-[(trifluoroacetyl)amino]ethyl}sulfinyl)ethyl]acetamide
CID 3239832
2,2,2-trifluoro-N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 21026487
N-(2,2-dimethylpropyl)-2-(2,2-dimethylpropylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 58263712
N-(2,2-dimethylpropyl)-3,3,3-trifluoro-2-(propylsulfanylmethyl)propanamide
CID 88902638
N-ethyl-2-(ethylsulfanylmethyl)-3,3,3-trifluoropropanamide
CID 90338985
N-ethyl-2-(ethylsulfanylmethyl)-3-fluoropropanamide
CID 118606354
(2R)-2-methyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 130294141
N-ethyl-3-[(2-fluoro-2-methylcyclopropyl)methylsulfinyl]propanamide
CID 134298584
3-(3,3-difluorobutylsulfonyl)-N-ethylpropanamide
CID 134298731
N-ethyl-3-(3-fluoro-3-methylbutyl)sulfinylpropanamide
CID 134298732
N-ethyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 138560238
N-ethyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 142294702

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide (CID 114233420) is 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide is CCCNC(=O)CS(=O)CC(CN)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide?
The InChIKey is SHINGLXQULIGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S/c1-2-3-14-8(15)6-17(16)5-7(4-13)9(10,11)12/h7H,2-6,13H2,1H3,(H,14,15).
What are the key properties of 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide?
2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide has a molecular weight of 274.31 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfinyl-N-propylacetamide is sourced from PubChem (CID 114233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).