2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde

C12H12FNO — CID 170464205

IUPAC2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cccc(F)c1C=O
InChIInChI=1S/C12H12FNO/c1-14-8-3-2-5-10-6-4-7-12(13)11(10)9-15/h4,6-7,9,14H,3,8H2,1H3
InChIKeyRDXFSIGPBOQOHV-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.60
Rot. Bonds3

About 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde

2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde (PubChem CID 170464205) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
PubChem CID170464205
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1cccc(F)c1C=O
InChIInChI=1S/C12H12FNO/c1-14-8-3-2-5-10-6-4-7-12(13)11(10)9-15/h4,6-7,9,14H,3,8H2,1H3
InChIKeyRDXFSIGPBOQOHV-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.60
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 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde 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

4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
2-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
2-[4-(methylamino)but-1-ynyl]phenol
CID 170463739
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
4-[2-(difluoromethoxy)-6-fluorophenyl]-N-methylbut-3-yn-1-amine
CID 170464868
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
2-[4-(methylamino)but-1-ynyl]benzenecarbothioamide
CID 170464293

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde?
The IUPAC name of 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde (CID 170464205) is 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde.
What is the SMILES notation for 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde?
The canonical SMILES for 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde is CNCCC#Cc1cccc(F)c1C=O.
What is the InChIKey of 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde?
The InChIKey is RDXFSIGPBOQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-14-8-3-2-5-10-6-4-7-12(13)11(10)9-15/h4,6-7,9,14H,3,8H2,1H3.
What are the key properties of 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde?
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde has a molecular weight of 205.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde is sourced from PubChem (CID 170464205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).