4-(4-amino-2,5-difluorophenyl)but-3-enal

C10H9F2NO — CID 170481917

IUPAC4-(4-amino-2,5-difluorophenyl)but-3-enal
SMILESNc1cc(F)c(C=CCC=O)cc1F
InChIInChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2
InChIKeyJIIQBTAAVIISAG-UHFFFAOYSA-N
MW197.18 g/mol
LogP2.15
Rot. Bonds3

About 4-(4-amino-2,5-difluorophenyl)but-3-enal

4-(4-amino-2,5-difluorophenyl)but-3-enal (PubChem CID 170481917) has the molecular formula C10H9F2NO and a molecular weight of 197.18 g/mol. Its IUPAC name is 4-(4-amino-2,5-difluorophenyl)but-3-enal.

Molecular Properties

Compound Name4-(4-amino-2,5-difluorophenyl)but-3-enal
PubChem CID170481917
Molecular FormulaC10H9F2NO
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name4-(4-amino-2,5-difluorophenyl)but-3-enal
SMILESNc1cc(F)c(C=CCC=O)cc1F
InChIInChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2
InChIKeyJIIQBTAAVIISAG-UHFFFAOYSA-N
XLogP2.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2,4,5-trifluorophenyl)but-3-enal
CID 118296236
4-(5-amino-2,4-difluorophenyl)but-3-ene-1-thiol
CID 170478364
4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
CID 170481971
4-(3,5-difluoro-2-hydroxyphenyl)but-3-enal
CID 170481796
4-(6-amino-2,3-difluorophenyl)but-3-enal
CID 170481910
5-fluoro-2-methyl-4-[3-(methylamino)prop-1-enyl]aniline
CID 169473596
4-(3-bromoprop-1-enyl)-2,5-difluorobenzaldehyde
CID 169475773
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
4-(3,4-difluoro-2-methylphenyl)but-3-enal
CID 170481694
2-fluoro-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481762
3-(4-amino-5-fluoro-2-methylphenyl)prop-2-ene-1-thiol
CID 169455146
4-(4-amino-2-chlorophenyl)but-3-enal
CID 170481538

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The IUPAC name of 4-(4-amino-2,5-difluorophenyl)but-3-enal (CID 170481917) is 4-(4-amino-2,5-difluorophenyl)but-3-enal.
What is the SMILES notation for 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The canonical SMILES for 4-(4-amino-2,5-difluorophenyl)but-3-enal is Nc1cc(F)c(C=CCC=O)cc1F.
What is the InChIKey of 4-(4-amino-2,5-difluorophenyl)but-3-enal?
The InChIKey is JIIQBTAAVIISAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO/c11-8-6-10(13)9(12)5-7(8)3-1-2-4-14/h1,3-6H,2,13H2.
What are the key properties of 4-(4-amino-2,5-difluorophenyl)but-3-enal?
4-(4-amino-2,5-difluorophenyl)but-3-enal has a molecular weight of 197.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,5-difluorophenyl)but-3-enal is sourced from PubChem (CID 170481917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).