(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid

C11H11F2NO2 — CID 103236519

IUPAC(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1c(F)cccc1F
InChIInChI=1S/C11H11F2NO2/c1-7(5-10(15)16)6-14-11-8(12)3-2-4-9(11)13/h2-5,14H,6H2,1H3,(H,15,16)/b7-5-
InChIKeyXFIPSGFXFVJMKJ-ALCCZGGFSA-N
MW227.21 g/mol
LogP2.41
Rot. Bonds4

About (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid

(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid (PubChem CID 103236519) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
PubChem CID103236519
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1c(F)cccc1F
InChIInChI=1S/C11H11F2NO2/c1-7(5-10(15)16)6-14-11-8(12)3-2-4-9(11)13/h2-5,14H,6H2,1H3,(H,15,16)/b7-5-
InChIKeyXFIPSGFXFVJMKJ-ALCCZGGFSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-chloro-2-methylprop-2-enyl]-2,6-difluoroaniline
CID 106437429
(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
CID 103249519
(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335518
(Z)-4-[2-(2-fluorophenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103233396
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
(Z)-4-[(3-fluorophenyl)methylamino]-3-methylbut-2-enoic acid
CID 103236482
2-bromo-N-[(Z)-3-chloro-2-methylprop-2-enyl]-6-fluoroaniline
CID 106438200
N-(2,6-diethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008077
2-acetamido-N-(2,6-difluorophenyl)acetamide
CID 110687110
2-(2,6-difluoroanilino)-N-methyl-N-propan-2-ylacetamide
CID 28879085
2-(2,6-difluoroanilino)-N-(2-methylphenyl)acetamide
CID 28879023

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid (CID 103236519) is (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNc1c(F)cccc1F.
What is the InChIKey of (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid?
The InChIKey is XFIPSGFXFVJMKJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-7(5-10(15)16)6-14-11-8(12)3-2-4-9(11)13/h2-5,14H,6H2,1H3,(H,15,16)/b7-5-.
What are the key properties of (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid?
(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid has a molecular weight of 227.21 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103236519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).