5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

C13H13F3N2O — CID 921454

IUPAC5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCOc1ccccc1C1=NCCNC(C(F)(F)F)=C1
InChIInChI=1S/C13H13F3N2O/c1-19-11-5-3-2-4-9(11)10-8-12(13(14,15)16)18-7-6-17-10/h2-5,8,18H,6-7H2,1H3
InChIKeyKUVLVNGCTBYOJT-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.53
Rot. Bonds2

About 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (PubChem CID 921454) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
PubChem CID921454
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCOc1ccccc1C1=NCCNC(C(F)(F)F)=C1
InChIInChI=1S/C13H13F3N2O/c1-19-11-5-3-2-4-9(11)10-8-12(13(14,15)16)18-7-6-17-10/h2-5,8,18H,6-7H2,1H3
InChIKeyKUVLVNGCTBYOJT-UHFFFAOYSA-N
XLogP2.53
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (CID 921454) is 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is COc1ccccc1C1=NCCNC(C(F)(F)F)=C1.
What is the InChIKey of 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is KUVLVNGCTBYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-19-11-5-3-2-4-9(11)10-8-12(13(14,15)16)18-7-6-17-10/h2-5,8,18H,6-7H2,1H3.
What are the key properties of 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 270.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 921454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).