3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid

C12H16FN3O2 — CID 83025182

IUPAC3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
SMILESCN1CCN(Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-15-4-6-16(7-5-15)14-11-3-2-9(12(17)18)8-10(11)13/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyPBBOYHXKWPFMFQ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.10
Rot. Bonds3

About 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid

3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid (PubChem CID 83025182) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
PubChem CID83025182
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid
SMILESCN1CCN(Nc2ccc(C(=O)O)cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-15-4-6-16(7-5-15)14-11-3-2-9(12(17)18)8-10(11)13/h2-3,8,14H,4-7H2,1H3,(H,17,18)
InChIKeyPBBOYHXKWPFMFQ-UHFFFAOYSA-N
XLogP1.10
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
CID 83023034
4-[[2-(dimethylamino)-2-methylpropyl]amino]-3-fluorobenzoic acid
CID 62711868
1-[4-[(4-methylpiperazin-1-yl)amino]phenyl]ethanone
CID 114468369
3-fluoro-4-(3-pyrrolidin-1-ylpropylamino)benzoic acid
CID 62993477
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
3-fluoro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 170783845
4-[[2-(ethylamino)acetyl]amino]-3-fluorobenzoic acid
CID 63187790
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
3-fluoro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62711373

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid (CID 83025182) is 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid is CN1CCN(Nc2ccc(C(=O)O)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid?
The InChIKey is PBBOYHXKWPFMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-15-4-6-16(7-5-15)14-11-3-2-9(12(17)18)8-10(11)13/h2-3,8,14H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid?
3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid has a molecular weight of 253.28 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylpiperazin-1-yl)amino]benzoic acid is sourced from PubChem (CID 83025182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).