(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal

C10H8F3NO — CID 140608170

IUPAC(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal
SMILESN/C(=C\C=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO/c11-8-5-10(13)9(12)4-6(8)3-7(14)1-2-15/h1-2,4-5H,3,14H2/b7-1-
InChIKeyZZGCVCYXGHNKKZ-XFSBKJJWSA-N
MW215.17 g/mol
LogP1.69
Rot. Bonds3

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

(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal (PubChem CID 140608170) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal.

Molecular Properties

Compound Name(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal
PubChem CID140608170
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal
SMILESN/C(=C\C=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C10H8F3NO/c11-8-5-10(13)9(12)4-6(8)3-7(14)1-2-15/h1-2,4-5H,3,14H2/b7-1-
InChIKeyZZGCVCYXGHNKKZ-XFSBKJJWSA-N
XLogP1.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(2,4,5-trifluorophenyl)acetate
CID 102551693
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941393
2-(aminomethyl)-4,5-difluorobenzaldehyde
CID 117276821
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
ethyl 2-amino-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 141372335
2-[4-[(2,4,5-trifluorophenyl)methylamino]piperidin-1-yl]acetamide
CID 103792489
sodium 3-oxo-4-(2,4,5-trifluorophenyl)butanoate
CID 154575196
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315
2-[2-[(2,4,5-trifluorophenyl)methylamino]ethoxy]acetamide
CID 106235049
4-[(2,4,5-trifluorophenyl)methoxy]aniline
CID 22137956
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
CID 118888699

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal?
The IUPAC name of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal (CID 140608170) is (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal.
What is the SMILES notation for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal?
The canonical SMILES for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal is N/C(=C\C=O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal?
The InChIKey is ZZGCVCYXGHNKKZ-XFSBKJJWSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-8-5-10(13)9(12)4-6(8)3-7(14)1-2-15/h1-2,4-5H,3,14H2/b7-1-.
What are the key properties of (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal?
(Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal has a molecular weight of 215.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-(2,4,5-trifluorophenyl)but-2-enal is sourced from PubChem (CID 140608170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).