4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid

C14H19FN2O2 — CID 63619867

IUPAC4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2F)CCN1C
InChIInChI=1S/C14H19FN2O2/c1-10-8-17(6-5-16(10)2)9-12-4-3-11(14(18)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQPSYVUXQQKMOIW-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.66
Rot. Bonds3

About 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid

4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid (PubChem CID 63619867) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
PubChem CID63619867
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
SMILESCC1CN(Cc2ccc(C(=O)O)cc2F)CCN1C
InChIInChI=1S/C14H19FN2O2/c1-10-8-17(6-5-16(10)2)9-12-4-3-11(14(18)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyQPSYVUXQQKMOIW-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoic acid
CID 66372220
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
5-[(3,4-dimethylpiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 63608514
2-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 105346018
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
3-fluoro-4-[(3-methylpiperazin-1-yl)methyl]benzamide
CID 65449051
3-fluoro-4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
CID 114681500
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
2-[2-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]acetohydrazide
CID 115465501

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid (CID 63619867) is 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid is CC1CN(Cc2ccc(C(=O)O)cc2F)CCN1C.
What is the InChIKey of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
The InChIKey is QPSYVUXQQKMOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-10-8-17(6-5-16(10)2)9-12-4-3-11(14(18)19)7-13(12)15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid?
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63619867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).