2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid

C16H14FNO2 — CID 63289404

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1Cc2ccccc2C1
InChIInChI=1S/C16H14FNO2/c17-14-6-5-13(15(7-14)16(19)20)10-18-8-11-3-1-2-4-12(11)9-18/h1-7H,8-10H2,(H,19,20)
InChIKeyRNTQLKXENIZLFH-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.04
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid

2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid (PubChem CID 63289404) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
PubChem CID63289404
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1CN1Cc2ccccc2C1
InChIInChI=1S/C16H14FNO2/c17-14-6-5-13(15(7-14)16(19)20)10-18-8-11-3-1-2-4-12(11)9-18/h1-7H,8-10H2,(H,19,20)
InChIKeyRNTQLKXENIZLFH-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-5-fluorobenzoic acid
CID 113336310
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluoroaniline
CID 64769584
5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66369866
[2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorophenyl]methanamine
CID 64769111
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
5-fluoro-2-[(6-fluoro-2,3-dihydroindol-1-yl)methyl]benzoic acid
CID 103503739
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
1-(2,5-difluorophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 62206765

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid (CID 63289404) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1CN1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid?
The InChIKey is RNTQLKXENIZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-14-6-5-13(15(7-14)16(19)20)10-18-8-11-3-1-2-4-12(11)9-18/h1-7H,8-10H2,(H,19,20).
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid has a molecular weight of 271.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 63289404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).