4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid

C12H8F3NO3 — CID 143161693

IUPAC4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid
SMILESO=C(O)C1=C(O)Cc2ccccc2N=C1C(F)(F)F
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)10-9(11(18)19)8(17)5-6-3-1-2-4-7(6)16-10/h1-4,17H,5H2,(H,18,19)
InChIKeyVQQAYPFKASHWED-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.77
Rot. Bonds1

About 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid

4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid (PubChem CID 143161693) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid
PubChem CID143161693
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid
SMILESO=C(O)C1=C(O)Cc2ccccc2N=C1C(F)(F)F
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)10-9(11(18)19)8(17)5-6-3-1-2-4-7(6)16-10/h1-4,17H,5H2,(H,18,19)
InChIKeyVQQAYPFKASHWED-UHFFFAOYSA-N
XLogP2.77
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid?
The IUPAC name of 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid (CID 143161693) is 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid is O=C(O)C1=C(O)Cc2ccccc2N=C1C(F)(F)F.
What is the InChIKey of 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid?
The InChIKey is VQQAYPFKASHWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)10-9(11(18)19)8(17)5-6-3-1-2-4-7(6)16-10/h1-4,17H,5H2,(H,18,19).
What are the key properties of 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid?
4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(trifluoromethyl)-5H-1-benzazepine-3-carboxylic acid is sourced from PubChem (CID 143161693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).