3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid

C16H13FO2 — CID 107957682

IUPAC3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H13FO2/c17-15-7-6-13(16(18)19)9-14(15)12-5-4-10-2-1-3-11(10)8-12/h4-9H,1-3H2,(H,18,19)
InChIKeyCPHQIDXKZDXZPD-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.68
Rot. Bonds2

About 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid

3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid (PubChem CID 107957682) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid
PubChem CID107957682
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H13FO2/c17-15-7-6-13(16(18)19)9-14(15)12-5-4-10-2-1-3-11(10)8-12/h4-9H,1-3H2,(H,18,19)
InChIKeyCPHQIDXKZDXZPD-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-fluoro-3-(3-methylphenyl)benzoic acid
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N-[[3-(2,3-dihydro-1H-inden-5-yl)-4-fluorophenyl]methyl]ethanamine
CID 63427980
4-(2,3-dihydro-1H-inden-5-yl)thiophene-3-carboxylic acid
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4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
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6-(2-fluoro-5-methoxyphenyl)naphthalene-2-carboxylic acid
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4-fluoro-3-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 53220977
3-(3-amino-5-carboxyphenyl)-4-fluorobenzoic acid
CID 53227396
4-fluoro-3-[3-fluoro-4-(2-iodoethoxy)phenyl]benzoic acid
CID 163874760
N-[[3-(2,3-dihydro-1H-inden-5-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 63428027
4-fluoro-3-(3-propan-2-ylphenyl)benzoic acid
CID 175665590

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid (CID 107957682) is 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-c2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid?
The InChIKey is CPHQIDXKZDXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c17-15-7-6-13(16(18)19)9-14(15)12-5-4-10-2-1-3-11(10)8-12/h4-9H,1-3H2,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid?
3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid has a molecular weight of 256.28 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 107957682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).