7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one

C17H19F3N2O2 — CID 167862393

IUPAC7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(CNC34CCC(C(F)(F)F)(CC3)CC4)c2o1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)15-4-7-16(8-5-15,9-6-15)21-10-11-2-1-3-12-13(11)24-14(23)22-12/h1-3,21H,4-10H2,(H,22,23)
InChIKeyOZYXZCBVFHLHIP-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.87
Rot. Bonds3

About 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one

7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 167862393) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID167862393
Molecular FormulaC17H19F3N2O2
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Name7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cccc(CNC34CCC(C(F)(F)F)(CC3)CC4)c2o1
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)15-4-7-16(8-5-15,9-6-15)21-10-11-2-1-3-12-13(11)24-14(23)22-12/h1-3,21H,4-10H2,(H,22,23)
InChIKeyOZYXZCBVFHLHIP-UHFFFAOYSA-N
XLogP3.87
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one (CID 167862393) is 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cccc(CNC34CCC(C(F)(F)F)(CC3)CC4)c2o1.
What is the InChIKey of 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is OZYXZCBVFHLHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)15-4-7-16(8-5-15,9-6-15)21-10-11-2-1-3-12-13(11)24-14(23)22-12/h1-3,21H,4-10H2,(H,22,23).
What are the key properties of 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one?
7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 340.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[4-(trifluoromethyl)-1-bicyclo[2.2.2]octanyl]amino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167862393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).