4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde

C13H15F3N2O2 — CID 118174811

IUPAC4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(N2CCCCCN2)cc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)20-12-8-11(5-4-10(12)9-19)18-7-3-1-2-6-17-18/h4-5,8-9,17H,1-3,6-7H2
InChIKeyQAHBAFYJWGMKPB-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.89
Rot. Bonds3

About 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde

4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde (PubChem CID 118174811) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde
PubChem CID118174811
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1ccc(N2CCCCCN2)cc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c14-13(15,16)20-12-8-11(5-4-10(12)9-19)18-7-3-1-2-6-17-18/h4-5,8-9,17H,1-3,6-7H2
InChIKeyQAHBAFYJWGMKPB-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde (CID 118174811) is 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde is O=Cc1ccc(N2CCCCCN2)cc1OC(F)(F)F.
What is the InChIKey of 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde?
The InChIKey is QAHBAFYJWGMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c14-13(15,16)20-12-8-11(5-4-10(12)9-19)18-7-3-1-2-6-17-18/h4-5,8-9,17H,1-3,6-7H2.
What are the key properties of 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde?
4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde has a molecular weight of 288.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diazepan-1-yl)-2-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 118174811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).