2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide

C13H15F3N2O2 — CID 80028891

IUPAC2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide
SMILESC1COCCC1NC(=O)C2=C(C(=CC=C2)C(F)(F)F)N
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)10-3-1-2-9(11(10)17)12(19)18-8-4-6-20-7-5-8/h1-3,8H,4-7,17H2,(H,18,19)
InChIKeyNDRYPSIAYPEGIW-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.40
Rot. Bonds2

About 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide

2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 80028891) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID80028891
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide
SMILESC1COCCC1NC(=O)C2=C(C(=CC=C2)C(F)(F)F)N
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)10-3-1-2-9(11(10)17)12(19)18-8-4-6-20-7-5-8/h1-3,8H,4-7,17H2,(H,18,19)
InChIKeyNDRYPSIAYPEGIW-UHFFFAOYSA-N
XLogP2.40
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity343

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide (CID 80028891) is 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide is C1COCCC1NC(=O)C2=C(C(=CC=C2)C(F)(F)F)N.
What is the InChIKey of 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is NDRYPSIAYPEGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)10-3-1-2-9(11(10)17)12(19)18-8-4-6-20-7-5-8/h1-3,8H,4-7,17H2,(H,18,19).
What are the key properties of 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide?
2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 288.27 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(oxan-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 80028891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).