4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde

C11H11F2NO — CID 170487241

IUPAC4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
SMILESNCCC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C11H11F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-7H,2,4,14H2
InChIKeyCAUPBBOTRSPJKX-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.14
Rot. Bonds4

About 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde

4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde (PubChem CID 170487241) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
PubChem CID170487241
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
SMILESNCCC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C11H11F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-7H,2,4,14H2
InChIKeyCAUPBBOTRSPJKX-UHFFFAOYSA-N
XLogP2.14
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
4-(4-aminobut-1-enyl)-3,5-difluoroaniline
CID 170487004
4-(4-bromo-3-fluorophenyl)but-3-en-1-amine
CID 170487945
4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 76997063
4-(4-fluorophenyl)but-3-en-1-amine
CID 56986139
3-(4-aminobut-1-enyl)-5-fluorobenzoic acid
CID 170487170
3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile
CID 169483726
4-(3-fluoro-4-hydrazinylphenyl)but-3-en-1-amine
CID 170486888
2-(4-aminobut-1-enyl)-6-hydroxybenzaldehyde
CID 170486809
4-(2,4,5-trifluorophenyl)but-3-en-1-amine
CID 170486760

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde?
The IUPAC name of 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde (CID 170487241) is 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde is NCCC=Cc1cc(F)c(C=O)c(F)c1.
What is the InChIKey of 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde?
The InChIKey is CAUPBBOTRSPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c12-10-5-8(3-1-2-4-14)6-11(13)9(10)7-15/h1,3,5-7H,2,4,14H2.
What are the key properties of 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde?
4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde has a molecular weight of 211.21 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde is sourced from PubChem (CID 170487241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).