2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid

C11H8BrF3N2O2 — CID 174139224

IUPAC2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid
SMILESNC=C(C(=O)O)/C(=N/c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c12-7-3-1-2-4-8(7)17-9(11(13,14)15)6(5-16)10(18)19/h1-5H,16H2,(H,18,19)/b6-5?,17-9-
InChIKeyMQKHGKNAOKMBJQ-YQLMCMOSSA-N
MW337.10 g/mol
LogP3.01
Rot. Bonds3

About 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid

2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid (PubChem CID 174139224) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid
PubChem CID174139224
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Name2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid
SMILESNC=C(C(=O)O)/C(=N/c1ccccc1Br)C(F)(F)F
InChIInChI=1S/C11H8BrF3N2O2/c12-7-3-1-2-4-8(7)17-9(11(13,14)15)6(5-16)10(18)19/h1-5H,16H2,(H,18,19)/b6-5?,17-9-
InChIKeyMQKHGKNAOKMBJQ-YQLMCMOSSA-N
XLogP3.01
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid (CID 174139224) is 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid is NC=C(C(=O)O)/C(=N/c1ccccc1Br)C(F)(F)F.
What is the InChIKey of 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid?
The InChIKey is MQKHGKNAOKMBJQ-YQLMCMOSSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c12-7-3-1-2-4-8(7)17-9(11(13,14)15)6(5-16)10(18)19/h1-5H,16H2,(H,18,19)/b6-5?,17-9-.
What are the key properties of 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid?
2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid has a molecular weight of 337.10 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 174139224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).