1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine

C12H23F3N2S — CID 106427156

IUPAC1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
SMILESCC(C)N1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2S/c1-10(2)17-7-3-4-11(5-8-17)16-6-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyMTWKBJBSPTTXGV-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.09
Rot. Bonds5

About 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine

1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine (PubChem CID 106427156) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
PubChem CID106427156
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
SMILESCC(C)N1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2S/c1-10(2)17-7-3-4-11(5-8-17)16-6-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyMTWKBJBSPTTXGV-UHFFFAOYSA-N
XLogP3.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-difluoro-N,1-dimethylazepan-4-amine
CID 178011139
5,5-difluoro-1-methyl-N-propan-2-ylazepan-4-amine;molecular hydrogen
CID 178011219
N-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 63902921
N-ethyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 63902922
N-methyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 63903108
N-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 63903114
N-(2-methylsulfanylethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 63980758
1-methyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 65071428
1-propan-2-yl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 65072973
1-ethyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 65072974
1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 65072975
1-methyl-N-(3,3,3-trifluoropropyl)azepan-4-amine
CID 65075030

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The IUPAC name of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine (CID 106427156) is 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The canonical SMILES for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine is CC(C)N1CCCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The InChIKey is MTWKBJBSPTTXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-10(2)17-7-3-4-11(5-8-17)16-6-9-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine has a molecular weight of 284.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine is sourced from PubChem (CID 106427156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).