(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid

C11H12FNO2 — CID 141433671

IUPAC(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C11H12FNO2/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6H,2,13H2,1H3,(H,14,15)/b8-5+
InChIKeyIMIRJMMDCWTSCD-VMPITWQZSA-N
MW209.22 g/mol
LogP2.29
Rot. Bonds3

About (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid

(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid (PubChem CID 141433671) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
PubChem CID141433671
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C11H12FNO2/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6H,2,13H2,1H3,(H,14,15)/b8-5+
InChIKeyIMIRJMMDCWTSCD-VMPITWQZSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
CID 67390868
2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
CID 67390376
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
2-[[3-(aminomethyl)phenyl]methylidene]butanoic acid;hydrochloride
CID 142760496
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
(2E)-2-[(1-methylindol-6-yl)methylidene]butanoic acid
CID 67290795
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
2-[(3,4-difluorophenyl)methylidene]-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 70289547
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
CID 146460887
2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid
CID 68977835

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid?
The IUPAC name of (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid (CID 141433671) is (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid is CC/C(=C\c1ccc(N)c(F)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid?
The InChIKey is IMIRJMMDCWTSCD-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-2-8(11(14)15)5-7-3-4-10(13)9(12)6-7/h3-6H,2,13H2,1H3,(H,14,15)/b8-5+.
What are the key properties of (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid?
(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid has a molecular weight of 209.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid is sourced from PubChem (CID 141433671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).