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

C16H14FNO2 — CID 107880673

IUPAC5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2Cc3ccccc3C2)ccc1F
InChIInChI=1S/C16H14FNO2/c17-15-6-5-11(7-14(15)16(19)20)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10H2,(H,19,20)
InChIKeyRSQYVWDIHIELFJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.04
Rot. Bonds3

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

5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid (PubChem CID 107880673) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
PubChem CID107880673
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2Cc3ccccc3C2)ccc1F
InChIInChI=1S/C16H14FNO2/c17-15-6-5-11(7-14(15)16(19)20)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10H2,(H,19,20)
InChIKeyRSQYVWDIHIELFJ-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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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid (CID 107880673) is 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid is O=C(O)c1cc(CN2Cc3ccccc3C2)ccc1F.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid?
The InChIKey is RSQYVWDIHIELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-15-6-5-11(7-14(15)16(19)20)8-18-9-12-3-1-2-4-13(12)10-18/h1-7H,8-10H2,(H,19,20).
What are the key properties of 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid?
5-(1,3-dihydroisoindol-2-ylmethyl)-2-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 5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107880673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).