(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid

C12H12F3NO3 — CID 146460887

IUPAC(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(OC(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-7(11(17)18)5-8-3-4-9(6-10(8)16)19-12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18)/b7-5+
InChIKeyGQNGDQDZCAEFPF-FNORWQNLSA-N
MW275.23 g/mol
LogP3.05
Rot. Bonds4

About (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid

(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid (PubChem CID 146460887) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
PubChem CID146460887
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
SMILESCC/C(=C\c1ccc(OC(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C12H12F3NO3/c1-2-7(11(17)18)5-8-3-4-9(6-10(8)16)19-12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18)/b7-5+
InChIKeyGQNGDQDZCAEFPF-FNORWQNLSA-N
XLogP3.05
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 103233373
3-[2-amino-4-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454110
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
CID 83988078
N-[2-amino-4-(trifluoromethoxy)phenyl]acetamide
CID 14836859
(2E,3R)-3-methyl-2-[[2-methyl-5-(trifluoromethoxy)phenyl]methylidene]pentanoic acid
CID 130220627
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482579
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
2-ethyl-4-(trifluoromethoxy)benzamide
CID 141054178

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid (CID 146460887) is (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid is CC/C(=C\c1ccc(OC(F)(F)F)cc1N)C(=O)O.
What is the InChIKey of (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid?
The InChIKey is GQNGDQDZCAEFPF-FNORWQNLSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-2-7(11(17)18)5-8-3-4-9(6-10(8)16)19-12(13,14)15/h3-6H,2,16H2,1H3,(H,17,18)/b7-5+.
What are the key properties of (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid?
(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 146460887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).