[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C14H17F3N2O2 — CID 170896979

IUPAC[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESNC[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(7-11)13(20)19-5-2-6-21-12(8-18)9-19/h1,3-4,7,12H,2,5-6,8-9,18H2/t12-/m0/s1
InChIKeyGJIAYUCHFSQCOF-LBPRGKRZSA-N
MW302.30 g/mol
LogP1.90
Rot. Bonds2

About [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 170896979) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID170896979
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESNC[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CCCO1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(7-11)13(20)19-5-2-6-21-12(8-18)9-19/h1,3-4,7,12H,2,5-6,8-9,18H2/t12-/m0/s1
InChIKeyGJIAYUCHFSQCOF-LBPRGKRZSA-N
XLogP1.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[2-(hydroxymethyl)morpholin-4-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 71846639
(2-amino-4-pyridinyl)-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]methanone
CID 25374537
1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 43080840
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 99929489
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
3-[(2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]morpholine-4-carbonyl]benzonitrile
CID 92759892
[3-(4-fluorophenyl)azepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121130934
[2-(aminomethyl)-1,4-oxazepan-4-yl]-[2-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 154768989

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 170896979) is [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is NC[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CCCO1.
What is the InChIKey of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is GJIAYUCHFSQCOF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-4-1-3-10(7-11)13(20)19-5-2-6-21-12(8-18)9-19/h1,3-4,7,12H,2,5-6,8-9,18H2/t12-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 302.30 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)-1,4-oxazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 170896979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).