3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal

C7H7F3N2O — CID 135397293

IUPAC3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal
SMILESO=CCCc1cnc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)6-11-4-5(12-6)2-1-3-13/h3-4H,1-2H2,(H,11,12)
InChIKeyZZVUDJDIZAJUGK-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.56
Rot. Bonds3

About 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal

3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal (PubChem CID 135397293) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal
PubChem CID135397293
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal
SMILESO=CCCc1cnc(C(F)(F)F)[nH]1
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)6-11-4-5(12-6)2-1-3-13/h3-4H,1-2H2,(H,11,12)
InChIKeyZZVUDJDIZAJUGK-UHFFFAOYSA-N
XLogP1.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal?
The IUPAC name of 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal (CID 135397293) is 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal?
The canonical SMILES for 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal is O=CCCc1cnc(C(F)(F)F)[nH]1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal?
The InChIKey is ZZVUDJDIZAJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-7(9,10)6-11-4-5(12-6)2-1-3-13/h3-4H,1-2H2,(H,11,12).
What are the key properties of 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal?
3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal has a molecular weight of 192.14 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1H-imidazol-5-yl]propanal is sourced from PubChem (CID 135397293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).