4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid

C16H13F2NO2 — CID 63077022

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H13F2NO2/c17-13-7-12(16(20)21)8-14(18)15(13)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyRKKFQDLRKLLDCM-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.23
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid

4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid (PubChem CID 63077022) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
PubChem CID63077022
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C16H13F2NO2/c17-13-7-12(16(20)21)8-14(18)15(13)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21)
InChIKeyRKKFQDLRKLLDCM-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051592
4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
CID 63537981
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
3,5-difluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103496505
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylquinoline-7-carboxylic acid
CID 7138050
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
3,5-difluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 102889224
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid
CID 11741278

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid (CID 63077022) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(N2CCc3ccccc3C2)c(F)c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid?
The InChIKey is RKKFQDLRKLLDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-13-7-12(16(20)21)8-14(18)15(13)19-6-5-10-3-1-2-4-11(10)9-19/h1-4,7-8H,5-6,9H2,(H,20,21).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid has a molecular weight of 289.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63077022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).