(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid

C11H10F3NO2 — CID 103249519

IUPAC(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3NO2/c1-6(2-10(16)17)5-15-7-3-8(12)11(14)9(13)4-7/h2-4,15H,5H2,1H3,(H,16,17)/b6-2-
InChIKeySGFYUFLURJYQTO-KXFIGUGUSA-N
MW245.20 g/mol
LogP2.55
Rot. Bonds4

About (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid

(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid (PubChem CID 103249519) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
PubChem CID103249519
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H10F3NO2/c1-6(2-10(16)17)5-15-7-3-8(12)11(14)9(13)4-7/h2-4,15H,5H2,1H3,(H,16,17)/b6-2-
InChIKeySGFYUFLURJYQTO-KXFIGUGUSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
CID 103236519
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
N-ethyl-2-(3,4,5-trifluoroanilino)acetamide
CID 62810089
(Z)-4-(5-fluoro-2-methylanilino)-3-methylbut-2-enoic acid
CID 103235726
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
(E)-5-anilino-4-methylpent-3-en-2-one
CID 143995368
2-anilino-N-(3,4,5-trifluorophenyl)acetamide
CID 62811643
4-(tert-butylamino)-3-methylbut-2-enoic acid
CID 103235172
2-(methylamino)-N-(3,4,5-trifluorophenyl)acetamide
CID 62813194

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid (CID 103249519) is (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid is C/C(=C/C(=O)O)CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid?
The InChIKey is SGFYUFLURJYQTO-KXFIGUGUSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-6(2-10(16)17)5-15-7-3-8(12)11(14)9(13)4-7/h2-4,15H,5H2,1H3,(H,16,17)/b6-2-.
What are the key properties of (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid?
(Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid has a molecular weight of 245.20 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(3,4,5-trifluoroanilino)but-2-enoic acid is sourced from PubChem (CID 103249519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).