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

C16H21FN2O2 — CID 106699160

IUPAC4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCN(CC3CC3)CC2)cc1F
InChIInChI=1S/C16H21FN2O2/c17-15-9-13(3-4-14(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)
InChIKeyNQFJTUUFLOYDLZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.05
Rot. Bonds5

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

4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 106699160) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID106699160
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CN2CCN(CC3CC3)CC2)cc1F
InChIInChI=1S/C16H21FN2O2/c17-15-9-13(3-4-14(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)
InChIKeyNQFJTUUFLOYDLZ-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

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 107880779
2-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 106699274
4-[(3-acetamidopyrrolidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699396
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
4-[(3-cyclopropylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 106698875
2-fluoro-4-[(4-methylpiperidin-1-yl)methyl]benzohydrazide
CID 171068502
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699329
4-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 135259892
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid (CID 106699160) is 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CN2CCN(CC3CC3)CC2)cc1F.
What is the InChIKey of 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is NQFJTUUFLOYDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c17-15-9-13(3-4-14(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 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid?
4-[[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 4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).