(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid

C12H14FNO2 — CID 103235726

IUPAC(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1cc(F)ccc1C
InChIInChI=1S/C12H14FNO2/c1-8(5-12(15)16)7-14-11-6-10(13)4-3-9(11)2/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5-
InChIKeyVGRPSGSSTSPTGZ-YVMONPNESA-N
MW223.25 g/mol
LogP2.58
Rot. Bonds4

About (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid

(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid (PubChem CID 103235726) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid
PubChem CID103235726
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1cc(F)ccc1C
InChIInChI=1S/C12H14FNO2/c1-8(5-12(15)16)7-14-11-6-10(13)4-3-9(11)2/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5-
InChIKeyVGRPSGSSTSPTGZ-YVMONPNESA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.58
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

2-(5-fluoro-2-methylanilino)-N-(4-fluorophenyl)acetamide
CID 9099732
N-(2-chloroprop-2-enyl)-5-fluoro-2-methylaniline
CID 60679321
2-(5-fluoro-2-methylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60652978
N-ethyl-2-(5-fluoro-2-methylanilino)-N-(2-methylprop-2-enyl)acetamide
CID 134031279
2-(5-chloro-2-methylanilino)-N-(2,5-difluorophenyl)acetamide
CID 37479978
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
2-(5-fluoro-2-methylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 31667661
N-[(4-chlorophenyl)methyl]-2-(5-fluoro-2-methylanilino)acetamide
CID 26437770
4-[(5-fluoro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932344
N-(2-ethoxyphenyl)-2-(5-fluoro-2-methylanilino)acetamide
CID 2516932
4-(5-fluoro-2-methylanilino)-2-methylbutan-2-ol
CID 79359581
2-(4-acetylanilino)-N-(5-fluoro-2-methylphenyl)acetamide
CID 18096453

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid (CID 103235726) is (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNc1cc(F)ccc1C.
What is the InChIKey of (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid?
The InChIKey is VGRPSGSSTSPTGZ-YVMONPNESA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(5-12(15)16)7-14-11-6-10(13)4-3-9(11)2/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5-.
What are the key properties of (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid?
(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103235726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).