2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid

C11H7ClF3NO4 — CID 67452303

IUPAC2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H7ClF3NO4/c12-7-2-1-5(11(13,14)15)3-8(7)16-4-6(9(17)18)10(19)20/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyQRBSASUJHKOGQT-UHFFFAOYSA-N
MW309.63 g/mol
LogP2.82
Rot. Bonds4

About 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid

2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid (PubChem CID 67452303) has the molecular formula C11H7ClF3NO4 and a molecular weight of 309.63 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid
PubChem CID67452303
Molecular FormulaC11H7ClF3NO4
Molecular Weight309.63 g/mol
Exact Mass309.00
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)O
InChIInChI=1S/C11H7ClF3NO4/c12-7-2-1-5(11(13,14)15)3-8(7)16-4-6(9(17)18)10(19)20/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyQRBSASUJHKOGQT-UHFFFAOYSA-N
XLogP2.82
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.63
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
6-[2-chloro-5-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60791798
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine
CID 2060249
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
2-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-3,3,3-trifluoropropanoic acid
CID 103231323
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine chloride
CID 23004625
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid (CID 67452303) is 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid is O=C(O)C(=CNc1cc(C(F)(F)F)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid?
The InChIKey is QRBSASUJHKOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO4/c12-7-2-1-5(11(13,14)15)3-8(7)16-4-6(9(17)18)10(19)20/h1-4,16H,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid?
2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid has a molecular weight of 309.63 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid is sourced from PubChem (CID 67452303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).