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

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Related Compounds

2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
CID 71104165
3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid
CID 71104167
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-bromo-3,4-difluorobenzoic acid
CID 22621204
N-(6-amino-2,3-difluorophenyl)-2-oxopropanamide
CID 110478399
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
CID 22025691
3-acetamido-2,4-difluorobenzamide
CID 154632543
2-(carbamothioylamino)-3-fluoro-4-iodobenzoic acid
CID 169359453
N-(2,3,6-trifluorophenyl)carbamoyl chloride
CID 135378921
2,4-difluoro-3-trimethylsilylbenzoic acid
CID 11579522
N-[3-(2-chloroacetyl)-2,6-difluorophenyl]acetamide
CID 138485796
N-[3-(2-bromoacetyl)-2,6-difluorophenyl]acetamide
CID 138485782

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).