1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

C15H15F3N2O — CID 25215730

IUPAC1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)Oc1ccc(C2NCCCn3cccc32)cc1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)21-12-6-4-11(5-7-12)14-13-3-1-9-20(13)10-2-8-19-14/h1,3-7,9,14,19H,2,8,10H2
InChIKeyZNJVWDWYXLNMAY-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.47
Rot. Bonds2

About 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (PubChem CID 25215730) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
PubChem CID25215730
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESFC(F)(F)Oc1ccc(C2NCCCn3cccc32)cc1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)21-12-6-4-11(5-7-12)14-13-3-1-9-20(13)10-2-8-19-14/h1,3-7,9,14,19H,2,8,10H2
InChIKeyZNJVWDWYXLNMAY-UHFFFAOYSA-N
XLogP3.47
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (CID 25215730) is 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is FC(F)(F)Oc1ccc(C2NCCCn3cccc32)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ZNJVWDWYXLNMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)21-12-6-4-11(5-7-12)14-13-3-1-9-20(13)10-2-8-19-14/h1,3-7,9,14,19H,2,8,10H2.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine has a molecular weight of 296.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 25215730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).