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

C14H19F3N2S — CID 61419550

IUPAC2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2
InChIKeyZKXSEXJXQYQWBZ-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.14
Rot. Bonds3

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

2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 61419550) 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-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID61419550
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
SMILESNCC(c1ccc(C(F)(F)F)cc1)N1CCCSCC1
InChIInChI=1S/C14H19F3N2S/c15-14(16,17)12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2
InChIKeyZKXSEXJXQYQWBZ-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

2-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 16792257
2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 61419553
2-(1,4-thiazepan-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanamine
CID 61419651
2-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 54775908
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 30049408
2-(5-chlorothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419378
2-(azepan-1-yl)-2-(4-fluorophenyl)ethanamine
CID 6484142
2-(3-ethoxyphenyl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 61419864
2-(3-bromothiophen-2-yl)-2-(1,4-thiazepan-4-yl)ethanamine
CID 115380349
4-(2-amino-1-piperidin-1-ylethyl)phenol
CID 16796139
(2S)-2-piperidin-1-yl-2-pyridin-4-ylethanamine
CID 39254713
(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethanamine
CID 9079311

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine (CID 61419550) is 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine is NCC(c1ccc(C(F)(F)F)cc1)N1CCCSCC1.
What is the InChIKey of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZKXSEXJXQYQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c15-14(16,17)12-4-2-11(3-5-12)13(10-18)19-6-1-8-20-9-7-19/h2-5,13H,1,6-10,18H2.
What are the key properties of 2-(1,4-thiazepan-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanamine?
2-(1,4-thiazepan-4-yl)-2-[4-(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-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 61419550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).