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

C16H13F2NO2 — CID 63537981

IUPAC4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C16H13F2NO2/c17-12-8-11(16(20)21)9-13(18)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h1-2,4,6,8-9H,3,5,7H2,(H,20,21)
InChIKeyDZWWFOGQZGFWIN-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.75
Rot. Bonds2

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

4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid (PubChem CID 63537981) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
PubChem CID63537981
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(N2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C16H13F2NO2/c17-12-8-11(16(20)21)9-13(18)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h1-2,4,6,8-9H,3,5,7H2,(H,20,21)
InChIKeyDZWWFOGQZGFWIN-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorophenyl]ethanone
CID 29275006
3,5-difluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103496505
3-amino-4-(3,4-dihydro-2H-quinolin-1-yl)benzoic acid
CID 60989495
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
4-chloro-6-(3,4-dihydro-2H-quinolin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103552452
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
CID 115546412
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
ethane;1-phenyl-3,4-dihydro-2H-quinoline
CID 145126037
N-(2,6-difluorophenyl)-5-(3,4-dihydro-2H-quinolin-1-yl)pyridine-3-carboxamide
CID 109242657
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid (CID 63537981) is 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid is O=C(O)c1cc(F)c(N2CCCc3ccccc32)c(F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid?
The InChIKey is DZWWFOGQZGFWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-12-8-11(16(20)21)9-13(18)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h1-2,4,6,8-9H,3,5,7H2,(H,20,21).
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid?
4-(3,4-dihydro-2H-quinolin-1-yl)-3,5-difluorobenzoic acid has a molecular weight of 289.28 g/mol, XLogP of 3.75, 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-2H-quinolin-1-yl)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63537981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).