2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C18H13ClF3NO3 — CID 69399191

IUPAC2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)c1cc(Cl)ccc1C(F)(F)F)C2
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-4-15(18(20,21)22)14(8-13)16(24)23-6-5-10-7-11(17(25)26)1-2-12(10)9-23/h1-4,7-8H,5-6,9H2,(H,25,26)
InChIKeyQHOLRPIJCADDIX-UHFFFAOYSA-N
MW383.75 g/mol
LogP4.26
Rot. Bonds2

About 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 69399191) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID69399191
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CCN(C(=O)c1cc(Cl)ccc1C(F)(F)F)C2
InChIInChI=1S/C18H13ClF3NO3/c19-13-3-4-15(18(20,21)22)14(8-13)16(24)23-6-5-10-7-11(17(25)26)1-2-12(10)9-23/h1-4,7-8H,5-6,9H2,(H,25,26)
InChIKeyQHOLRPIJCADDIX-UHFFFAOYSA-N
XLogP4.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 69399191) is 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is O=C(O)c1ccc2c(c1)CCN(C(=O)c1cc(Cl)ccc1C(F)(F)F)C2.
What is the InChIKey of 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is QHOLRPIJCADDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-3-4-15(18(20,21)22)14(8-13)16(24)23-6-5-10-7-11(17(25)26)1-2-12(10)9-23/h1-4,7-8H,5-6,9H2,(H,25,26).
What are the key properties of 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 383.75 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 69399191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).