7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C14H14FNO3 — CID 82187810

IUPAC7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(F)cccc2c1CN1CCCC1
InChIInChI=1S/C14H14FNO3/c15-11-5-3-4-9-10(8-16-6-1-2-7-16)13(14(17)18)19-12(9)11/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyVITWXNBFKIKYGC-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.87
Rot. Bonds3

About 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 82187810) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID82187810
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2c(F)cccc2c1CN1CCCC1
InChIInChI=1S/C14H14FNO3/c15-11-5-3-4-9-10(8-16-6-1-2-7-16)13(14(17)18)19-12(9)11/h3-5H,1-2,6-8H2,(H,17,18)
InChIKeyVITWXNBFKIKYGC-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
CID 82187801
7-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114358978
7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187792
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane
CID 117180993
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
(4-ethylpiperazin-1-yl)-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 42510639
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 82187810) is 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2c(F)cccc2c1CN1CCCC1.
What is the InChIKey of 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is VITWXNBFKIKYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-11-5-3-4-9-10(8-16-6-1-2-7-16)13(14(17)18)19-12(9)11/h3-5H,1-2,6-8H2,(H,17,18).
What are the key properties of 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).