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

C10H19F3N2S — CID 103859778

IUPAC1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
SMILESCN1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2S/c1-15-6-2-3-9(4-7-15)14-5-8-16-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyLFQCDAOSEKKNEQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.31
Rot. Bonds4

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

1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine (PubChem CID 103859778) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine.

Molecular Properties

Compound Name1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
PubChem CID103859778
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
SMILESCN1CCCC(NCCSC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2S/c1-15-6-2-3-9(4-7-15)14-5-8-16-10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyLFQCDAOSEKKNEQ-UHFFFAOYSA-N
XLogP2.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The IUPAC name of 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine (CID 103859778) is 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine.
What is the SMILES notation for 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The canonical SMILES for 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine is CN1CCCC(NCCSC(F)(F)F)CC1.
What is the InChIKey of 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
The InChIKey is LFQCDAOSEKKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-15-6-2-3-9(4-7-15)14-5-8-16-10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine?
1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine has a molecular weight of 256.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine is sourced from PubChem (CID 103859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).