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

C12H14FNO2 — CID 103249416

IUPAC(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8(12(15)16)5-6-14-10-3-4-11(13)9(2)7-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b8-5-
InChIKeyITNARHCOIZTOCM-YVMONPNESA-N
MW223.25 g/mol
LogP2.58
Rot. Bonds4

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

(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid (PubChem CID 103249416) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
PubChem CID103249416
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(F)c(C)c1)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-8(12(15)16)5-6-14-10-3-4-11(13)9(2)7-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b8-5-
InChIKeyITNARHCOIZTOCM-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

(Z)-4-(3-cyano-4-fluoroanilino)-2-methylbut-2-enoic acid
CID 103247888
(Z)-4-(2-fluoro-5-methylanilino)-2-methylbut-2-enoic acid
CID 103236583
(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
CID 107645220
(Z)-4-(3-fluoro-2-methylanilino)-2-methylbut-2-enoic acid
CID 103243617
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
N-(bromomethyl)-4-fluoro-3-methylaniline
CID 115261522
N-[(E)-3-chloroprop-2-enyl]-4-fluoro-3-methylaniline
CID 103792010
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 103237095
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)aniline
CID 107900308
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
(Z)-2-methyl-4-(2,3,5-trifluoroanilino)but-2-enoic acid
CID 103249627

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid (CID 103249416) is (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid is C/C(=C/CNc1ccc(F)c(C)c1)C(=O)O.
What is the InChIKey of (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid?
The InChIKey is ITNARHCOIZTOCM-YVMONPNESA-N. The full InChI is InChI=1S/C12H14FNO2/c1-8(12(15)16)5-6-14-10-3-4-11(13)9(2)7-10/h3-5,7,14H,6H2,1-2H3,(H,15,16)/b8-5-.
What are the key properties of (Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid?
(Z)-4-(4-fluoro-3-methylanilino)-2-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-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103249416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).