[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine

C9H11F3N2O — CID 83861873

IUPAC[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine
SMILESNCC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)8-7-5(4-13)2-1-3-6(7)15-14-8/h5H,1-4,13H2
InChIKeyBXXWORQUTHUXSI-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.07
Rot. Bonds1

About [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine (PubChem CID 83861873) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine
PubChem CID83861873
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine
SMILESNCC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)8-7-5(4-13)2-1-3-6(7)15-14-8/h5H,1-4,13H2
InChIKeyBXXWORQUTHUXSI-UHFFFAOYSA-N
XLogP2.07
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine 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

4,5,6,7-Tetrahydro-1,2-benzoxazol-3-ylmethanamine
CID 23006263
N-Methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-YL)methanamine hydrochloride
CID 45382085
N-Methyl-1-(4,5,6,7-tetrahydrobenzo[d]isoxazol-3-yl)methanamine
CID 23006278
(5,5-Dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine
CID 80461767
(5,5-Difluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine hydrochloride
CID 145867140
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 9990110
[5-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
CID 80461907
N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]cyclopropanamine
CID 80462250
N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]propan-2-amine
CID 80462264
2-methyl-N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]propan-2-amine
CID 80462393
2-methyl-N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]propan-1-amine
CID 80462661
N-methyl-1-[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
CID 80462862

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine?
The IUPAC name of [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine (CID 83861873) is [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine.
What is the SMILES notation for [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine?
The canonical SMILES for [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine is NCC1CCCc2onc(C(F)(F)F)c21.
What is the InChIKey of [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine?
The InChIKey is BXXWORQUTHUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c10-9(11,12)8-7-5(4-13)2-1-3-6(7)15-14-8/h5H,1-4,13H2.
What are the key properties of [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine?
[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine has a molecular weight of 220.19 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine is sourced from PubChem (CID 83861873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).