2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde

C20H17F4N3O3 — CID 174463393

IUPAC2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde
SMILESCN(C)CCNc1cc(C(=O)C=O)c2oc(-c3c(F)cccc3C(F)(F)F)nc2c1
InChIInChI=1S/C20H17F4N3O3/c1-27(2)7-6-25-11-8-12(16(29)10-28)18-15(9-11)26-19(30-18)17-13(20(22,23)24)4-3-5-14(17)21/h3-5,8-10,25H,6-7H2,1-2H3
InChIKeyLKSUUZZTGFGIBP-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.01
Rot. Bonds7

About 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde

2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde (PubChem CID 174463393) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde
PubChem CID174463393
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde
SMILESCN(C)CCNc1cc(C(=O)C=O)c2oc(-c3c(F)cccc3C(F)(F)F)nc2c1
InChIInChI=1S/C20H17F4N3O3/c1-27(2)7-6-25-11-8-12(16(29)10-28)18-15(9-11)26-19(30-18)17-13(20(22,23)24)4-3-5-14(17)21/h3-5,8-10,25H,6-7H2,1-2H3
InChIKeyLKSUUZZTGFGIBP-UHFFFAOYSA-N
XLogP4.01
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde (CID 174463393) is 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde is CN(C)CCNc1cc(C(=O)C=O)c2oc(-c3c(F)cccc3C(F)(F)F)nc2c1.
What is the InChIKey of 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde?
The InChIKey is LKSUUZZTGFGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-27(2)7-6-25-11-8-12(16(29)10-28)18-15(9-11)26-19(30-18)17-13(20(22,23)24)4-3-5-14(17)21/h3-5,8-10,25H,6-7H2,1-2H3.
What are the key properties of 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde?
2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde has a molecular weight of 423.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(dimethylamino)ethylamino]-2-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).