oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine

C16H21F3N2O2 — CID 166557567

IUPACoxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine
SMILESC1CCOC1.CC(C)c1nc2cc(CN)cc(C(F)(F)F)c2o1
InChIInChI=1S/C12H13F3N2O.C4H8O/c1-6(2)11-17-9-4-7(5-16)3-8(10(9)18-11)12(13,14)15;1-2-4-5-3-1/h3-4,6H,5,16H2,1-2H3;1-4H2
InChIKeyDQDRNLNRVGDVRK-UHFFFAOYSA-N
MW330.35 g/mol
LogP4.23
Rot. Bonds2

About oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine

oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine (PubChem CID 166557567) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine.

Molecular Properties

Compound Nameoxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine
PubChem CID166557567
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nameoxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine
SMILESC1CCOC1.CC(C)c1nc2cc(CN)cc(C(F)(F)F)c2o1
InChIInChI=1S/C12H13F3N2O.C4H8O/c1-6(2)11-17-9-4-7(5-16)3-8(10(9)18-11)12(13,14)15;1-2-4-5-3-1/h3-4,6H,5,16H2,1-2H3;1-4H2
InChIKeyDQDRNLNRVGDVRK-UHFFFAOYSA-N
XLogP4.23
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine?
The IUPAC name of oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine (CID 166557567) is oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine.
What is the SMILES notation for oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine?
The canonical SMILES for oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine is C1CCOC1.CC(C)c1nc2cc(CN)cc(C(F)(F)F)c2o1.
What is the InChIKey of oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine?
The InChIKey is DQDRNLNRVGDVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O.C4H8O/c1-6(2)11-17-9-4-7(5-16)3-8(10(9)18-11)12(13,14)15;1-2-4-5-3-1/h3-4,6H,5,16H2,1-2H3;1-4H2.
What are the key properties of oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine?
oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine has a molecular weight of 330.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine is sourced from PubChem (CID 166557567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).