(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid

C12H14FNO2 — CID 103235463

IUPAC(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
SMILESCC/C(=C/CNc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-2-9(12(15)16)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,2,8H2,1H3,(H,15,16)/b9-7-
InChIKeyYORSXVHCUCOBFY-CLFYSBASSA-N
MW223.25 g/mol
LogP2.66
Rot. Bonds5

About (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid

(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid (PubChem CID 103235463) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
PubChem CID103235463
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
SMILESCC/C(=C/CNc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-2-9(12(15)16)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,2,8H2,1H3,(H,15,16)/b9-7-
InChIKeyYORSXVHCUCOBFY-CLFYSBASSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.66
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

(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
CID 103246185
(Z)-4-(2-cyanoanilino)-2-ethylbut-2-enoic acid
CID 103234311
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
CID 103255420
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
(Z)-4-[(3-bromoquinolin-8-yl)amino]-2-ethylbut-2-enoic acid
CID 103267539
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
(Z)-4-[(2,5-difluorophenyl)methylamino]-2-ethylbut-2-enoic acid
CID 103251583
(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 103233373
(Z)-2-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]but-2-enoic acid
CID 103230160

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid (CID 103235463) is (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid is CC/C(=C/CNc1ccccc1F)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid?
The InChIKey is YORSXVHCUCOBFY-CLFYSBASSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-2-9(12(15)16)7-8-14-11-6-4-3-5-10(11)13/h3-7,14H,2,8H2,1H3,(H,15,16)/b9-7-.
What are the key properties of (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid?
(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid is sourced from PubChem (CID 103235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).