N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide

C9H17F3N2OS — CID 119569293

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
SMILESCCC(CC)(CN)NC(=O)CSC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-3-8(4-2,6-13)14-7(15)5-16-9(10,11)12/h3-6,13H2,1-2H3,(H,14,15)
InChIKeyPWYUNPYHOWXTCQ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.87
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide

N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide (PubChem CID 119569293) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
PubChem CID119569293
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide
SMILESCCC(CC)(CN)NC(=O)CSC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-3-8(4-2,6-13)14-7(15)5-16-9(10,11)12/h3-6,13H2,1-2H3,(H,14,15)
InChIKeyPWYUNPYHOWXTCQ-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993
N-[3-(aminomethyl)pentan-3-yl]-2,2,2-trifluoroacetamide
CID 63889752
N-[3-(aminomethyl)pentan-3-yl]-2-(3-methylbutylsulfanyl)acetamide
CID 119571110
N-[3-(aminomethyl)pentan-3-yl]-2-phenylsulfanylacetamide
CID 63887570
N-[3-(aminomethyl)pentan-3-yl]-3-methylsulfanylpropanamide;hydrochloride
CID 119571336
N-[3-(aminomethyl)pentan-3-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103806894
3-(aminomethyl)pentan-3-ylurea
CID 63766558
2-tert-butylsulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62517594
N-[3-(aminomethyl)pentan-3-yl]-2-methylprop-2-enamide
CID 87432428
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylpentanamide
CID 119572055
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-chlorophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119570488

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide (CID 119569293) is N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide is CCC(CC)(CN)NC(=O)CSC(F)(F)F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide?
The InChIKey is PWYUNPYHOWXTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-3-8(4-2,6-13)14-7(15)5-16-9(10,11)12/h3-6,13H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide has a molecular weight of 258.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(trifluoromethylsulfanyl)acetamide is sourced from PubChem (CID 119569293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).