2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde

C12H13F2NO — CID 170496067

IUPAC2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C12H13F2NO/c1-15-5-3-2-4-9-6-11(13)10(8-16)12(14)7-9/h2,4,6-8,15H,3,5H2,1H3
InChIKeyPVADOKRPTTWBOL-UHFFFAOYSA-N
MW225.24 g/mol
LogP2.40
Rot. Bonds5

About 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde

2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde (PubChem CID 170496067) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde.

Molecular Properties

Compound Name2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
PubChem CID170496067
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
SMILESCNCCC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C12H13F2NO/c1-15-5-3-2-4-9-6-11(13)10(8-16)12(14)7-9/h2,4,6-8,15H,3,5H2,1H3
InChIKeyPVADOKRPTTWBOL-UHFFFAOYSA-N
XLogP2.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.40
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'}

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Related Compounds

4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
CID 170487241
4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495569
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
CID 170496128
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
4-(2,6-dibromo-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170496822
N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496221
2,6-dimethyl-4-[4-(methylamino)but-1-enyl]benzoic acid
CID 170496278
3-fluoro-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169473500
4-(2,5-difluorophenyl)-N-methylbut-3-en-1-amine
CID 79590280

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde?
The IUPAC name of 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde (CID 170496067) is 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde.
What is the SMILES notation for 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde?
The canonical SMILES for 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde is CNCCC=Cc1cc(F)c(C=O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde?
The InChIKey is PVADOKRPTTWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-15-5-3-2-4-9-6-11(13)10(8-16)12(14)7-9/h2,4,6-8,15H,3,5H2,1H3.
What are the key properties of 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde?
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde has a molecular weight of 225.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde is sourced from PubChem (CID 170496067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).