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

C12H12FNO — CID 170464193

IUPAC3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1F
InChIInChI=1S/C12H12FNO/c1-14-7-3-2-4-11-6-5-10(9-15)8-12(11)13/h5-6,8-9,14H,3,7H2,1H3
InChIKeyKXTKDGCWJZSDPZ-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.60
Rot. Bonds3

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

3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde (PubChem CID 170464193) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
PubChem CID170464193
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1F
InChIInChI=1S/C12H12FNO/c1-14-7-3-2-4-11-6-5-10(9-15)8-12(11)13/h5-6,8-9,14H,3,7H2,1H3
InChIKeyKXTKDGCWJZSDPZ-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'}

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Related Compounds

4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
4-[2-fluoro-4-(methoxymethoxy)phenyl]-N-methylbut-3-yn-1-amine
CID 170464817
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
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-hydroxy-3-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464151
4-[4-(methylamino)but-1-ynyl]benzene-1,3-diol
CID 170463882
4-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The IUPAC name of 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde (CID 170464193) is 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde.
What is the SMILES notation for 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The canonical SMILES for 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde is CNCCC#Cc1ccc(C=O)cc1F.
What is the InChIKey of 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
The InChIKey is KXTKDGCWJZSDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-14-7-3-2-4-11-6-5-10(9-15)8-12(11)13/h5-6,8-9,14H,3,7H2,1H3.
What are the key properties of 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde?
3-fluoro-4-[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 3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde is sourced from PubChem (CID 170464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).