(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid

C12H13F2NO3 — CID 103237095

IUPAC(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-8(11(16)17)6-7-15-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,15H,7H2,1H3,(H,16,17)/b8-6-
InChIKeyLECJMUFXBQXXGA-VURMDHGXSA-N
MW257.24 g/mol
LogP2.73
Rot. Bonds6

About (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid

(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid (PubChem CID 103237095) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
PubChem CID103237095
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-8(11(16)17)6-7-15-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,15H,7H2,1H3,(H,16,17)/b8-6-
InChIKeyLECJMUFXBQXXGA-VURMDHGXSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(difluoromethoxy)phenyl]acetohydrazide
CID 174866017
4-[4-(difluoromethoxy)anilino]-N-methylbutanamide
CID 63892048
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline
CID 106437440
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
(E)-4-[4-(difluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 702461
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
N-carbamoyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 43089723
2-(4-acetamidophenoxy)-2-fluoroacetic acid
CID 79357671

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid (CID 103237095) is (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid is C/C(=C/CNc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid?
The InChIKey is LECJMUFXBQXXGA-VURMDHGXSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-8(11(16)17)6-7-15-9-2-4-10(5-3-9)18-12(13)14/h2-6,12,15H,7H2,1H3,(H,16,17)/b8-6-.
What are the key properties of (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid?
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid has a molecular weight of 257.24 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103237095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).