N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine

C11H21F3N2S — CID 107456175

IUPACN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC1(C)CCN(CCNCC(F)(F)F)CCS1
InChIInChI=1S/C11H21F3N2S/c1-10(2)3-5-16(7-8-17-10)6-4-15-9-11(12,13)14/h15H,3-9H2,1-2H3
InChIKeyJKASRVKFTWNKCI-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.36
Rot. Bonds4

About N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 107456175) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID107456175
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC NameN-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCC1(C)CCN(CCNCC(F)(F)F)CCS1
InChIInChI=1S/C11H21F3N2S/c1-10(2)3-5-16(7-8-17-10)6-4-15-9-11(12,13)14/h15H,3-9H2,1-2H3
InChIKeyJKASRVKFTWNKCI-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.36
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

4,4,4-Trifluoro-3-(1,4-thiazepan-4-yl)butan-2-amine
CID 61647812
1,1,1-Trifluoro-2-(1,4-thiazepan-4-yl)pentan-3-amine
CID 61647864
2,2,2-trifluoro-N-[2-(1,4-thiazepan-4-yl)ethyl]ethanamine
CID 62556552
2-(1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62568030
N-(3-ethylsulfanylpropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 104080498
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 107453267
3-(7,7-Dimethyl-1,4-thiazepan-4-yl)-4,4,4-trifluorobutan-2-amine
CID 107453544
2-(7,7-Dimethyl-1,4-thiazepan-4-yl)-6,6,6-trifluoro-2-methylhexan-1-amine
CID 107454242
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107459659
3-Propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
CID 113545386
3-Ethyl-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
CID 113545389
3-Ethyl-3,7-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]-1,4-diazepane
CID 113545391

Frequently Asked Questions

What is the IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine (CID 107456175) is N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine is CC1(C)CCN(CCNCC(F)(F)F)CCS1.
What is the InChIKey of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is JKASRVKFTWNKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-10(2)3-5-16(7-8-17-10)6-4-15-9-11(12,13)14/h15H,3-9H2,1-2H3.
What are the key properties of N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 270.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 107456175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).