4-(4-amino-2,3-difluorophenyl)but-3-enoic acid

C10H9F2NO2 — CID 170483621

IUPAC4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
SMILESNc1ccc(C=CCC(=O)O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c11-9-6(2-1-3-8(14)15)4-5-7(13)10(9)12/h1-2,4-5H,3,13H2,(H,14,15)
InChIKeyZZVBKDQDHYTPSP-UHFFFAOYSA-N
MW213.18 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid

4-(4-amino-2,3-difluorophenyl)but-3-enoic acid (PubChem CID 170483621) has the molecular formula C10H9F2NO2 and a molecular weight of 213.18 g/mol. Its IUPAC name is 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
PubChem CID170483621
Molecular FormulaC10H9F2NO2
Molecular Weight213.18 g/mol
Exact Mass213.06
IUPAC Name4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
SMILESNc1ccc(C=CCC(=O)O)c(F)c1F
InChIInChI=1S/C10H9F2NO2/c11-9-6(2-1-3-8(14)15)4-5-7(13)10(9)12/h1-2,4-5H,3,13H2,(H,14,15)
InChIKeyZZVBKDQDHYTPSP-UHFFFAOYSA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
4-(3-chloroprop-1-enyl)-2,3-difluoroaniline
CID 169477392
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
CID 69165191
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
CID 170494099
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid?
The IUPAC name of 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid (CID 170483621) is 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid is Nc1ccc(C=CCC(=O)O)c(F)c1F.
What is the InChIKey of 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid?
The InChIKey is ZZVBKDQDHYTPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2/c11-9-6(2-1-3-8(14)15)4-5-7(13)10(9)12/h1-2,4-5H,3,13H2,(H,14,15).
What are the key properties of 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid?
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid has a molecular weight of 213.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3-difluorophenyl)but-3-enoic acid is sourced from PubChem (CID 170483621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).