6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid

C16H12FNO2 — CID 122534530

IUPAC6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C16H12FNO2/c17-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-18-15(14)16(19)20/h1-6,9H,7-8H2,(H,19,20)
InChIKeyPEIMQFYMPIKGML-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.92
Rot. Bonds2

About 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid

6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid (PubChem CID 122534530) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid
PubChem CID122534530
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C16H12FNO2/c17-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-18-15(14)16(19)20/h1-6,9H,7-8H2,(H,19,20)
InChIKeyPEIMQFYMPIKGML-UHFFFAOYSA-N
XLogP2.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylate
CID 122534532
7-(4-fluorophenyl)-1-methyl-1H-2,3-benzoxazine-4-carboxylic acid
CID 122534469
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
2-(4-fluorophenyl)-5-methoxybenzoic acid
CID 15461737
2-[4-(dimethylamino)phenyl]-5-fluorobenzoic acid
CID 39232563
9-fluoro-3-phenyl-5,6-dihydrobenzo[c]acridine-7-carboxylic acid
CID 14773532
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid
CID 23094136
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
2-carboxy-4-cyclopropyl-5-(4-fluorophenyl)phenolate
CID 131746407
5-(4-fluorophenyl)-2,3-dihydro-1H-indene
CID 141092237

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid (CID 122534530) is 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid is O=C(O)C1=NCCc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is PEIMQFYMPIKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2/c17-13-4-1-10(2-5-13)11-3-6-14-12(9-11)7-8-18-15(14)16(19)20/h1-6,9H,7-8H2,(H,19,20).
What are the key properties of 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid?
6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3,4-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 122534530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).