4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

C9H18F3NS — CID 116617553

IUPAC4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCC(C)CC(CN)CCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyARIXIMYIAAKZKF-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.25
Rot. Bonds6

About 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine

4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (PubChem CID 116617553) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
PubChem CID116617553
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
SMILESCC(C)CC(CN)CCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3
InChIKeyARIXIMYIAAKZKF-UHFFFAOYSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methyl-6-(trifluoromethyl)thian-2-amine
CID 58388320
5-Methyl-6-(2,2,2-trifluoroethyl)thian-3-amine
CID 91346030
7-(Aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
CID 129095905
1-(3,5-Dimethylthiolan-2-yl)-2,2,2-trifluoroethanamine
CID 163576724
[(4S)-3,4-dimethyl-5-(2,2,2-trifluoroethyl)thiolan-2-yl]methanamine
CID 173844600
4,4,4-Trifluoro-3-(3-methylcyclohexyl)sulfanylbutan-1-amine
CID 62721727
2-(Cyclopentylmethylsulfanyl)-3,3,3-trifluoropropan-1-amine
CID 63119330
3-(Cyclopentylmethylsulfanyl)-4,4,4-trifluorobutan-1-amine
CID 63119757
2-(5-Fluorothiepan-4-yl)ethanamine
CID 84767505
2-(4,4-Difluorothian-3-yl)ethanamine
CID 84768506
[3-(2,2,2-Trifluoroethyl)thian-4-yl]methanamine
CID 84782841
2-(Cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103371683

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine (CID 116617553) is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine is CC(C)CC(CN)CCSC(F)(F)F.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
The InChIKey is ARIXIMYIAAKZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine?
4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine has a molecular weight of 229.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine is sourced from PubChem (CID 116617553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).