2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid

C14H20FN3O2 — CID 63898073

IUPAC2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
SMILESCN1CCN(C)C(CNc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H20FN3O2/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14(19)20/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyJWQUDSHTXJHPSI-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.18
Rot. Bonds4

About 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid

2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid (PubChem CID 63898073) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
PubChem CID63898073
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid
SMILESCN1CCN(C)C(CNc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H20FN3O2/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14(19)20/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyJWQUDSHTXJHPSI-UHFFFAOYSA-N
XLogP1.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
CID 107540316
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 63896548
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
CID 107121092
5-fluoro-2-(prop-2-ynylamino)benzoic acid
CID 63674509
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
2-(difluoromethyl)-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63896312
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
1-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590423
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
CID 63898429
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 83182057
2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid (CID 63898073) is 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid is CN1CCN(C)C(CNc2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid?
The InChIKey is JWQUDSHTXJHPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-17-5-6-18(2)11(9-17)8-16-13-4-3-10(15)7-12(13)14(19)20/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid?
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-yl)methylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 63898073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).