2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid

C15H11F3N2O3 — CID 22594385

IUPAC2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid
SMILESN#CC1=Cc2ccccc2N(C(=O)C(F)(F)F)C(CC(=O)O)C1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)14(23)20-11(7-13(21)22)6-9(8-19)5-10-3-1-2-4-12(10)20/h1-5,11H,6-7H2,(H,21,22)
InChIKeyRXHIYQBVPRREIQ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.74
Rot. Bonds2

About 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid

2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid (PubChem CID 22594385) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid
PubChem CID22594385
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid
SMILESN#CC1=Cc2ccccc2N(C(=O)C(F)(F)F)C(CC(=O)O)C1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)14(23)20-11(7-13(21)22)6-9(8-19)5-10-3-1-2-4-12(10)20/h1-5,11H,6-7H2,(H,21,22)
InChIKeyRXHIYQBVPRREIQ-UHFFFAOYSA-N
XLogP2.74
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid?
The IUPAC name of 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid (CID 22594385) is 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid?
The canonical SMILES for 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid is N#CC1=Cc2ccccc2N(C(=O)C(F)(F)F)C(CC(=O)O)C1.
What is the InChIKey of 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid?
The InChIKey is RXHIYQBVPRREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)14(23)20-11(7-13(21)22)6-9(8-19)5-10-3-1-2-4-12(10)20/h1-5,11H,6-7H2,(H,21,22).
What are the key properties of 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid?
2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid has a molecular weight of 324.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1-benzazepin-2-yl]acetic acid is sourced from PubChem (CID 22594385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).