2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid

C11H11F2NO2 — CID 144842411

IUPAC2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
SMILESC/C=C(\C)Nc1c(C(=O)O)ccc(F)c1F
InChIInChI=1S/C11H11F2NO2/c1-3-6(2)14-10-7(11(15)16)4-5-8(12)9(10)13/h3-5,14H,1-2H3,(H,15,16)/b6-3+
InChIKeyWHZKMICBPJBVCM-ZZXKWVIFSA-N
MW227.21 g/mol
LogP3.00
Rot. Bonds3

About 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid

2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid (PubChem CID 144842411) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
PubChem CID144842411
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
SMILESC/C=C(\C)Nc1c(C(=O)O)ccc(F)c1F
InChIInChI=1S/C11H11F2NO2/c1-3-6(2)14-10-7(11(15)16)4-5-8(12)9(10)13/h3-5,14H,1-2H3,(H,15,16)/b6-3+
InChIKeyWHZKMICBPJBVCM-ZZXKWVIFSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid?
The IUPAC name of 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid (CID 144842411) is 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid?
The canonical SMILES for 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid is C/C=C(\C)Nc1c(C(=O)O)ccc(F)c1F.
What is the InChIKey of 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid?
The InChIKey is WHZKMICBPJBVCM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-3-6(2)14-10-7(11(15)16)4-5-8(12)9(10)13/h3-5,14H,1-2H3,(H,15,16)/b6-3+.
What are the key properties of 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid?
2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid has a molecular weight of 227.21 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid is sourced from PubChem (CID 144842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).