4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde

C12H11BrF3NO — CID 55010766

IUPAC4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H11BrF3NO/c13-9-2-1-8(6-18)11(5-9)17(10-3-4-10)7-12(14,15)16/h1-2,5-6,10H,3-4,7H2
InChIKeyKMWOXGHWBBMTCK-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.79
Rot. Bonds4

About 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde

4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 55010766) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID55010766
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESO=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C12H11BrF3NO/c13-9-2-1-8(6-18)11(5-9)17(10-3-4-10)7-12(14,15)16/h1-2,5-6,10H,3-4,7H2
InChIKeyKMWOXGHWBBMTCK-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 55010766) is 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde is O=Cc1ccc(Br)cc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is KMWOXGHWBBMTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c13-9-2-1-8(6-18)11(5-9)17(10-3-4-10)7-12(14,15)16/h1-2,5-6,10H,3-4,7H2.
What are the key properties of 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 322.12 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 55010766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).