2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine

C14H19F3N2S — CID 61419651

IUPAC2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccccc1C(F)(F)F)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)12-5-2-1-4-11(12)13(10-18)19-6-3-8-20-9-7-19/h1-2,4-5,13H,3,6-10,18H2
InChIKeyUDCDHJINTKTPCV-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.14
Rot. Bonds3

About 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine

2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine (PubChem CID 61419651) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
PubChem CID61419651
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccccc1C(F)(F)F)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)12-5-2-1-4-11(12)13(10-18)19-6-3-8-20-9-7-19/h1-2,4-5,13H,3,6-10,18H2
InChIKeyUDCDHJINTKTPCV-UHFFFAOYSA-N
XLogP3.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-piperidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 30116375
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 61419550
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 43581265
2-piperidin-1-yl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 54775953
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 61419553
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 64509496
2-(2-methylpyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 54881939
2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 115380349
2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419378
1-[1-[2-(trifluoromethyl)phenyl]propyl]-1,4-diazepane
CID 3580285
2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419864
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine (CID 61419651) is 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine is NCC(c1ccccc1C(F)(F)F)N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is UDCDHJINTKTPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c15-14(16,17)12-5-2-1-4-11(12)13(10-18)19-6-3-8-20-9-7-19/h1-2,4-5,13H,3,6-10,18H2.
What are the key properties of 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine?
2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 304.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 61419651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).