7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C16H18FNO3 — CID 82187611

IUPAC7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCCCC3)cc12
InChIInChI=1S/C16H18FNO3/c1-10-12-7-11(9-18-5-3-2-4-6-18)8-13(17)15(12)21-14(10)16(19)20/h7-8H,2-6,9H2,1H3,(H,19,20)
InChIKeyRZAOJIKUZGDKIK-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.56
Rot. Bonds3

About 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 82187611) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID82187611
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(F)cc(CN3CCCCC3)cc12
InChIInChI=1S/C16H18FNO3/c1-10-12-7-11(9-18-5-3-2-4-6-18)8-13(17)15(12)21-14(10)16(19)20/h7-8H,2-6,9H2,1H3,(H,19,20)
InChIKeyRZAOJIKUZGDKIK-UHFFFAOYSA-N
XLogP3.56
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187810
cyclohexyl-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 66777401
1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole
CID 166557061
(4-benzyl-1,4-diazepan-1-yl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 18157490
4-[(3,5-difluoro-4-methylphenyl)methyl]morpholine
CID 178059917
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 82187611) is 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(F)cc(CN3CCCCC3)cc12.
What is the InChIKey of 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is RZAOJIKUZGDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10-12-7-11(9-18-5-3-2-4-6-18)8-13(17)15(12)21-14(10)16(19)20/h7-8H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).