4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

C14H17F3N2O2 — CID 42598747

IUPAC4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCCOC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c1-4-21-12-7-13(20,14(15,16)17)19-11-6-9(3)8(2)5-10(11)18-12/h5-6,19-20H,4,7H2,1-3H3
InChIKeyVIKQLSYUOVFHKO-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.44
Rot. Bonds1

About 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (PubChem CID 42598747) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
PubChem CID42598747
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCCOC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C14H17F3N2O2/c1-4-21-12-7-13(20,14(15,16)17)19-11-6-9(3)8(2)5-10(11)18-12/h5-6,19-20H,4,7H2,1-3H3
InChIKeyVIKQLSYUOVFHKO-UHFFFAOYSA-N
XLogP3.44
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The IUPAC name of 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (CID 42598747) is 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.
What is the SMILES notation for 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The canonical SMILES for 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is CCOC1=Nc2cc(C)c(C)cc2NC(O)(C(F)(F)F)C1.
What is the InChIKey of 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The InChIKey is VIKQLSYUOVFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-4-21-12-7-13(20,14(15,16)17)19-11-6-9(3)8(2)5-10(11)18-12/h5-6,19-20H,4,7H2,1-3H3.
What are the key properties of 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol has a molecular weight of 302.30 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-7,8-dimethyl-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 42598747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).