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

C9H18F3NS — CID 116616644

IUPACN,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCNC(CCCSC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NS/c1-7(2)8(13-3)5-4-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyVRBQBHWBYXYKBB-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.26
Rot. Bonds6

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

N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine (PubChem CID 116616644) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine.

Molecular Properties

Compound NameN,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
PubChem CID116616644
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC NameN,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
SMILESCNC(CCCSC(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NS/c1-7(2)8(13-3)5-4-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3
InChIKeyVRBQBHWBYXYKBB-UHFFFAOYSA-N
XLogP3.26
TPSA12.03 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 ≤ 53.26
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

5,5,6,6,6-pentafluoro-N-methyl-4-[2-[4-(methylamino)-3-(1,1,2,2,2-pentafluoroethyl)hexyl]sulfanylethyl]hexan-3-amine
CID 88226834
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
CID 140997839
3-methyl-6-N-(4-methylsulfanylbutyl)-1-N-(2,2,2-trifluoroethyl)heptane-1,6-diamine
CID 146254139
2-fluoro-N-methyl-3-[(3R)-3-methylhexan-2-yl]sulfanylpropan-1-amine
CID 163788703
(2R)-3-methyl-N-[(1R)-2,2,2-trifluoro-1-methylsulfanylethyl]butan-2-amine
CID 166766956
2-(1,1-Difluoroethyl)-5-methyl-3-methylsulfanylpiperidine
CID 176942873
N-(3-methylsulfanylpropyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434423
N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434511
N-(3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434639
N-ethyl-5,5,5-trifluoro-1-methylsulfanylpentan-2-amine
CID 64567635
5,5,5-trifluoro-1-methylsulfanyl-N-propylpentan-2-amine
CID 64567636
N-(2-methyl-3-methylsulfanylpropyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 64755687

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The IUPAC name of N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine (CID 116616644) is N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine.
What is the SMILES notation for N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The canonical SMILES for N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine is CNC(CCCSC(F)(F)F)C(C)C.
What is the InChIKey of N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
The InChIKey is VRBQBHWBYXYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-7(2)8(13-3)5-4-6-14-9(10,11)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine?
N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine has a molecular weight of 229.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine is sourced from PubChem (CID 116616644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).