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

C8H9F3N2O — CID 83861870

IUPAC3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
SMILESNC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7-6-4(12)2-1-3-5(6)14-13-7/h4H,1-3,12H2
InChIKeyZQMHWXIEIXUDJB-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.03
Rot. Bonds

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

3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine (PubChem CID 83861870) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
PubChem CID83861870
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
SMILESNC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C8H9F3N2O/c9-8(10,11)7-6-4(12)2-1-3-5(6)14-13-7/h4H,1-3,12H2
InChIKeyZQMHWXIEIXUDJB-UHFFFAOYSA-N
XLogP2.03
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7-Tetrahydro-1,2-benzoxazol-3-ylmethanamine
CID 23006263
(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-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
CID 83861869
2-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine
CID 83861871
N-methyl-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine
CID 83861872
[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]methanamine
CID 83861873
3-(1,1,2,2,3,3,4,4-Octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 101192932
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 101192933
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 101930935
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 101930936

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The IUPAC name of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine (CID 83861870) is 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine.
What is the SMILES notation for 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The canonical SMILES for 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine is NC1CCCc2onc(C(F)(F)F)c21.
What is the InChIKey of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
The InChIKey is ZQMHWXIEIXUDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c9-8(10,11)7-6-4(12)2-1-3-5(6)14-13-7/h4H,1-3,12H2.
What are the key properties of 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine?
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine has a molecular weight of 206.17 g/mol, XLogP of 2.03, 0 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-amine is sourced from PubChem (CID 83861870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).