2-amino-3-(3,4-difluorophenyl)propanal

C9H9F2NO — CID 23499806

IUPAC2-amino-3-(3,4-difluorophenyl)propanal
SMILESNC(C=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4-5,7H,3,12H2
InChIKeyBOUVODSNTKYCFP-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.03
Rot. Bonds3

About 2-amino-3-(3,4-difluorophenyl)propanal

2-amino-3-(3,4-difluorophenyl)propanal (PubChem CID 23499806) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is 2-amino-3-(3,4-difluorophenyl)propanal.

Molecular Properties

Compound Name2-amino-3-(3,4-difluorophenyl)propanal
PubChem CID23499806
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Name2-amino-3-(3,4-difluorophenyl)propanal
SMILESNC(C=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2NO/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4-5,7H,3,12H2
InChIKeyBOUVODSNTKYCFP-UHFFFAOYSA-N
XLogP1.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.03
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

1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733
3-[(3,4-difluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 82534793
3-(3,4-difluorophenyl)-2-fluoropropanoic acid
CID 81357959
1-(3,4-difluorophenyl)-3-(furan-3-yl)propan-2-amine
CID 105030036
[1-carboxy-2-(3,4-difluorophenyl)ethyl]azanium
CID 20769065
1,2-difluoro-4-(2-isocyanobutyl)benzene
CID 176776859
(3,4-difluorophenyl)methyl formate
CID 87852383
1-(3,4-difluorophenyl)-3-(thian-4-yl)propan-2-amine
CID 105175997
3-cyclopropyl-1-(3,4-difluorophenyl)butan-2-amine
CID 83155125
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
1-(3,4-difluorophenyl)-3-methylheptan-2-amine
CID 114246498
2-(3,4-difluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanamine
CID 81477102

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-difluorophenyl)propanal?
The IUPAC name of 2-amino-3-(3,4-difluorophenyl)propanal (CID 23499806) is 2-amino-3-(3,4-difluorophenyl)propanal.
What is the SMILES notation for 2-amino-3-(3,4-difluorophenyl)propanal?
The canonical SMILES for 2-amino-3-(3,4-difluorophenyl)propanal is NC(C=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-3-(3,4-difluorophenyl)propanal?
The InChIKey is BOUVODSNTKYCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4-5,7H,3,12H2.
What are the key properties of 2-amino-3-(3,4-difluorophenyl)propanal?
2-amino-3-(3,4-difluorophenyl)propanal has a molecular weight of 185.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-difluorophenyl)propanal is sourced from PubChem (CID 23499806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).