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

C10H13F3N2O — CID 83861871

IUPAC2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine
SMILESNCCC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)9-8-6(4-5-14)2-1-3-7(8)16-15-9/h6H,1-5,14H2
InChIKeyFUSNRNLYYXGHBI-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.46
Rot. Bonds2

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

2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine (PubChem CID 83861871) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine
PubChem CID83861871
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine
SMILESNCCC1CCCc2onc(C(F)(F)F)c21
InChIInChI=1S/C10H13F3N2O/c11-10(12,13)9-8-6(4-5-14)2-1-3-7(8)16-15-9/h6H,1-5,14H2
InChIKeyFUSNRNLYYXGHBI-UHFFFAOYSA-N
XLogP2.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.46
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
2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-4-yl]ethanamine
CID 83861466
[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-4-yl]methanamine
CID 83861469
N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
CID 83861869
3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-amine
CID 83861870
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-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 84030229
3-(1,1,2,2,3,3,4,4-Octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 101192932

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine (CID 83861871) is 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine is NCCC1CCCc2onc(C(F)(F)F)c21.
What is the InChIKey of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine?
The InChIKey is FUSNRNLYYXGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c11-10(12,13)9-8-6(4-5-14)2-1-3-7(8)16-15-9/h6H,1-5,14H2.
What are the key properties of 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine?
2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine has a molecular weight of 234.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl]ethanamine is sourced from PubChem (CID 83861871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).