4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde

C13H12F3NO — CID 170465153

IUPAC4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-17-7-3-2-4-11-6-5-10(9-18)8-12(11)13(14,15)16/h5-6,8-9,17H,3,7H2,1H3
InChIKeyYFOXBWYRQKGIAA-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.48
Rot. Bonds3

About 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde

4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 170465153) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
PubChem CID170465153
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-17-7-3-2-4-11-6-5-10(9-18)8-12(11)13(14,15)16/h5-6,8-9,17H,3,7H2,1H3
InChIKeyYFOXBWYRQKGIAA-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)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-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde (CID 170465153) is 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde is CNCCC#Cc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde?
The InChIKey is YFOXBWYRQKGIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-17-7-3-2-4-11-6-5-10(9-18)8-12(11)13(14,15)16/h5-6,8-9,17H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde?
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 255.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 170465153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).