[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone

C13H15F3N2O2 — CID 167910699

IUPAC[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone
SMILESCC1CCOCN1C(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H15F3N2O2/c1-8-4-5-20-7-18(8)12(19)10-3-2-9(6-11(10)17)13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3
InChIKeyNYOQJFCAXQAFBG-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.50
Rot. Bonds1

About [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone

[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone (PubChem CID 167910699) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone
PubChem CID167910699
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone
SMILESCC1CCOCN1C(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C13H15F3N2O2/c1-8-4-5-20-7-18(8)12(19)10-3-2-9(6-11(10)17)13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3
InChIKeyNYOQJFCAXQAFBG-UHFFFAOYSA-N
XLogP2.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832465
1-[2-amino-4-(trifluoromethyl)phenyl]-2-chloropropan-1-one
CID 166641473
2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
[2-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119437495
(2,4-diaminophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 61095610
2-(oxan-4-yloxy)-5-(trifluoromethyl)aniline
CID 61269565
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597323
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
3-[2-[(3S)-3-methylmorpholine-4-carbonyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175141087
(2,3-dimethylpiperazin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120573034
[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
CID 103816640
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone?
The IUPAC name of [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone (CID 167910699) is [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone?
The canonical SMILES for [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone is CC1CCOCN1C(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone?
The InChIKey is NYOQJFCAXQAFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-8-4-5-20-7-18(8)12(19)10-3-2-9(6-11(10)17)13(14,15)16/h2-3,6,8H,4-5,7,17H2,1H3.
What are the key properties of [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone?
[2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone has a molecular weight of 288.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethyl)phenyl]-(4-methyl-1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 167910699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).