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

C9H7F2NO — CID 169459121

IUPAC3-(2-amino-4,5-difluorophenyl)prop-2-enal
SMILESNc1cc(F)c(F)cc1C=CC=O
InChIInChI=1S/C9H7F2NO/c10-7-4-6(2-1-3-13)9(12)5-8(7)11/h1-5H,12H2
InChIKeyUEJHSRTVEREOCD-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.76
Rot. Bonds2

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

3-(2-amino-4,5-difluorophenyl)prop-2-enal (PubChem CID 169459121) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(2-amino-4,5-difluorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-amino-4,5-difluorophenyl)prop-2-enal
PubChem CID169459121
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(2-amino-4,5-difluorophenyl)prop-2-enal
SMILESNc1cc(F)c(F)cc1C=CC=O
InChIInChI=1S/C9H7F2NO/c10-7-4-6(2-1-3-13)9(12)5-8(7)11/h1-5H,12H2
InChIKeyUEJHSRTVEREOCD-UHFFFAOYSA-N
XLogP1.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.76
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3,5-trifluorophenyl)prop-2-enal
CID 87564902
3-(2,4-difluorophenyl)prop-2-enal
CID 2763109
3-(2-amino-5-ethylphenyl)prop-2-enal
CID 169459104
4-(2-amino-4,5-difluorophenyl)but-3-en-1-ol
CID 170476602
3-(2,3,4-trifluorophenyl)prop-2-enal
CID 73413418
3-(4-acetyl-2-aminophenyl)prop-2-enal
CID 169459463
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
CID 169459616
3-(2-chloro-5-fluoro-4-pyridinyl)prop-2-enal
CID 169460000
3-(4-amino-2-chloro-5-methylphenyl)prop-2-enal
CID 169459077
3-(2,6-difluoro-3-pyridinyl)prop-2-enal
CID 169458869
3-[5-amino-2-(trifluoromethyl)phenyl]prop-2-enal
CID 169459602
4-(4-amino-2,5-difluorophenyl)but-3-enal
CID 170481917

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,5-difluorophenyl)prop-2-enal?
The IUPAC name of 3-(2-amino-4,5-difluorophenyl)prop-2-enal (CID 169459121) is 3-(2-amino-4,5-difluorophenyl)prop-2-enal.
What is the SMILES notation for 3-(2-amino-4,5-difluorophenyl)prop-2-enal?
The canonical SMILES for 3-(2-amino-4,5-difluorophenyl)prop-2-enal is Nc1cc(F)c(F)cc1C=CC=O.
What is the InChIKey of 3-(2-amino-4,5-difluorophenyl)prop-2-enal?
The InChIKey is UEJHSRTVEREOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c10-7-4-6(2-1-3-13)9(12)5-8(7)11/h1-5H,12H2.
What are the key properties of 3-(2-amino-4,5-difluorophenyl)prop-2-enal?
3-(2-amino-4,5-difluorophenyl)prop-2-enal has a molecular weight of 183.16 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,5-difluorophenyl)prop-2-enal is sourced from PubChem (CID 169459121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).