3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal

C15H17F3N2O2 — CID 86638388

IUPAC3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
SMILESO=CCCN1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)19-7-5-14(22)20(9-8-19)6-2-10-21/h1,3-4,10-11H,2,5-9H2
InChIKeyDQBCRCGGOIVGAZ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.33
Rot. Bonds4

About 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal

3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal (PubChem CID 86638388) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal.

Molecular Properties

Compound Name3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
PubChem CID86638388
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
SMILESO=CCCN1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)19-7-5-14(22)20(9-8-19)6-2-10-21/h1,3-4,10-11H,2,5-9H2
InChIKeyDQBCRCGGOIVGAZ-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 66783577
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-indol-2-one
CID 10157148
1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169354149
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234

Frequently Asked Questions

What is the IUPAC name of 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal?
The IUPAC name of 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal (CID 86638388) is 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal.
What is the SMILES notation for 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal?
The canonical SMILES for 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal is O=CCCN1CCN(c2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal?
The InChIKey is DQBCRCGGOIVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)12-3-1-4-13(11-12)19-7-5-14(22)20(9-8-19)6-2-10-21/h1,3-4,10-11H,2,5-9H2.
What are the key properties of 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal?
3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal has a molecular weight of 314.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal is sourced from PubChem (CID 86638388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).