2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine

C10H20F3NS — CID 116627209

IUPAC2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCC(C)(C)C(N)CCCCSC(F)(F)F
InChIInChI=1S/C10H20F3NS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8H,4-7,14H2,1-3H3
InChIKeyXIAUGISEHZQVML-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.78
Rot. Bonds5

About 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine

2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine (PubChem CID 116627209) has the molecular formula C10H20F3NS and a molecular weight of 243.34 g/mol. Its IUPAC name is 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine
PubChem CID116627209
Molecular FormulaC10H20F3NS
Molecular Weight243.34 g/mol
Exact Mass243.13
IUPAC Name2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine
SMILESCC(C)(C)C(N)CCCCSC(F)(F)F
InChIInChI=1S/C10H20F3NS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8H,4-7,14H2,1-3H3
InChIKeyXIAUGISEHZQVML-UHFFFAOYSA-N
XLogP3.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.78
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

7-(Aminomethylsulfanyl)-3-(trifluoromethyl)heptan-2-amine
CID 129095905
5,5,5-Trifluoro-1-(2-methylthiolan-2-yl)pentan-1-amine
CID 105174337
7,7,7-Trifluoro-1-methylsulfanylheptan-3-amine
CID 105174470
2,2-dimethyl-N-propyl-7-(trifluoromethylsulfanyl)heptan-3-amine
CID 113545358
2,2-Dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616625
2-Methyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616627
N,2,2-trimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616638
4-Methyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616704
6-Methyl-1-(trifluoromethylsulfanyl)heptan-4-amine
CID 116616708
2-Methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 116617691
2-Ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-amine
CID 116617693
2-ethyl-N-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-amine
CID 116617738

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The IUPAC name of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine (CID 116627209) is 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine.
What is the SMILES notation for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The canonical SMILES for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine is CC(C)(C)C(N)CCCCSC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
The InChIKey is XIAUGISEHZQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NS/c1-9(2,3)8(14)6-4-5-7-15-10(11,12)13/h8H,4-7,14H2,1-3H3.
What are the key properties of 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine?
2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine has a molecular weight of 243.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(trifluoromethylsulfanyl)heptan-3-amine is sourced from PubChem (CID 116627209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).