2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine

C9H18F3NS — CID 116616625

IUPAC2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCC(C)(C)C(N)CCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyDIMJBBRALLUFBA-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.39
Rot. Bonds4

About 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine

2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine (PubChem CID 116616625) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
PubChem CID116616625
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC Name2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCC(C)(C)C(N)CCCSC(F)(F)F
InChIInChI=1S/C9H18F3NS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7H,4-6,13H2,1-3H3
InChIKeyDIMJBBRALLUFBA-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butylsulfanyl-5,5,5-trifluoropentan-2-amine
CID 65133036
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]cyclopropyl]ethanamine
CID 106797465
2-methyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 113544167
4,4-dimethyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-2-amine
CID 113545359
1-Tert-butylsulfanyl-6,6,6-trifluorohexan-2-amine
CID 115516888
1-(Trifluoromethylsulfanyl)heptan-4-amine
CID 116616624
2-Methyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616627
N,2,2-trimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616638
N-ethyl-2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616639
2,2-dimethyl-N-propyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616640
N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616644
3-Ethyl-5-(trifluoromethylsulfanyl)pentan-2-amine
CID 116616650

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The IUPAC name of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine (CID 116616625) is 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine.
What is the SMILES notation for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The canonical SMILES for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine is CC(C)(C)C(N)CCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The InChIKey is DIMJBBRALLUFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-8(2,3)7(13)5-4-6-14-9(10,11)12/h7H,4-6,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine has a molecular weight of 229.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine is sourced from PubChem (CID 116616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).