2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine

C15H21F3N2O — CID 62986559

IUPAC2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1CN(CC(N)c2cccc(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C15H21F3N2O/c1-11-9-20(6-3-7-21-11)10-14(19)12-4-2-5-13(8-12)15(16,17)18/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3
InChIKeyUBFUQAMDBAQCSC-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.82
Rot. Bonds3

About 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine

2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 62986559) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID62986559
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCC1CN(CC(N)c2cccc(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C15H21F3N2O/c1-11-9-20(6-3-7-21-11)10-14(19)12-4-2-5-13(8-12)15(16,17)18/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3
InChIKeyUBFUQAMDBAQCSC-UHFFFAOYSA-N
XLogP2.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62974389
1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62988665
2-(2-methylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310875
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 55205489
2-(2,3-dimethylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62122833
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 103936755
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930
1-(2-ethoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62986560
(2R)-1,1,1-trifluoro-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 129412710
2-(2,6-dimethylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310482
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 62986559) is 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine is CC1CN(CC(N)c2cccc(C(F)(F)F)c2)CCCO1.
What is the InChIKey of 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is UBFUQAMDBAQCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-11-9-20(6-3-7-21-11)10-14(19)12-4-2-5-13(8-12)15(16,17)18/h2,4-5,8,11,14H,3,6-7,9-10,19H2,1H3.
What are the key properties of 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 302.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 62986559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).