5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid

C16H21FN2O2 — CID 107880779

IUPAC5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCN(CC3CC3)CC2)ccc1F
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-13(9-14(15)16(20)21)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyQIDSTLPDOWYTLZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.05
Rot. Bonds5

About 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 107880779) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID107880779
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(CN2CCN(CC3CC3)CC2)ccc1F
InChIInChI=1S/C16H21FN2O2/c17-15-4-3-13(9-14(15)16(20)21)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyQIDSTLPDOWYTLZ-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
5-(1,3-dihydroisoindol-2-ylmethyl)-2-fluorobenzoic acid
CID 107880673
2-fluoro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 107880814
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-fluoro-5-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 107880904
3-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 65053964

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 107880779) is 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(CN2CCN(CC3CC3)CC2)ccc1F.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is QIDSTLPDOWYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-4-3-13(9-14(15)16(20)21)11-19-7-5-18(6-8-19)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11H2,(H,20,21).
What are the key properties of 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 292.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107880779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).