N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine

C9H11F3N2O — CID 83861869

IUPACN-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
SMILESCNC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C9H11F3N2O/c1-13-5-3-2-4-6-7(5)8(14-15-6)9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyNIHKEKDLJDYCDH-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.29
Rot. Bonds1

About N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine

N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine (PubChem CID 83861869) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine.

Molecular Properties

Compound NameN-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
PubChem CID83861869
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC NameN-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
SMILESCNC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C9H11F3N2O/c1-13-5-3-2-4-6-7(5)8(14-15-6)9(10,11)12/h5,13H,2-4H2,1H3
InChIKeyNIHKEKDLJDYCDH-UHFFFAOYSA-N
XLogP2.29
TPSA38.06 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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(Trifluoromethyl)-4,5,6,7-tetrahydroisoxazolo[4,3-c]pyridine
CID 55254409
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
N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]propan-1-amine
CID 80462924
N-[[5-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]ethanamine
CID 80462964
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
CID 83861870
2-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine
CID 83861871

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The IUPAC name of N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine (CID 83861869) is N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine.
What is the SMILES notation for N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The canonical SMILES for N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine is CNC1CCCc2onc(C(F)(F)F)c21.
What is the InChIKey of N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The InChIKey is NIHKEKDLJDYCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-13-5-3-2-4-6-7(5)8(14-15-6)9(10,11)12/h5,13H,2-4H2,1H3.
What are the key properties of N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine has a molecular weight of 220.19 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine is sourced from PubChem (CID 83861869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).