4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid

C12H9F4NO3 — CID 169466374

IUPAC4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESCC(=O)NCC=Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C12H9F4NO3/c1-5(18)17-4-2-3-6-8(13)10(15)7(12(19)20)11(16)9(6)14/h2-3H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeySZQQZJYRWOUUNJ-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.09
Rot. Bonds4

About 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid

4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 169466374) has the molecular formula C12H9F4NO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID169466374
Molecular FormulaC12H9F4NO3
Molecular Weight291.20 g/mol
Exact Mass291.05
IUPAC Name4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESCC(=O)NCC=Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C12H9F4NO3/c1-5(18)17-4-2-3-6-8(13)10(15)7(12(19)20)11(16)9(6)14/h2-3H,4H2,1H3,(H,17,18)(H,19,20)
InChIKeySZQQZJYRWOUUNJ-UHFFFAOYSA-N
XLogP2.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid (CID 169466374) is 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid is CC(=O)NCC=Cc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is SZQQZJYRWOUUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO3/c1-5(18)17-4-2-3-6-8(13)10(15)7(12(19)20)11(16)9(6)14/h2-3H,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 291.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 169466374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).