2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid

C14H18BrFN2O2 — CID 107540427

IUPAC2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid
SMILESCC1CC(Nc2ccc(C(=O)O)c(Br)c2F)CCN1C
InChIInChI=1S/C14H18BrFN2O2/c1-8-7-9(5-6-18(8)2)17-11-4-3-10(14(19)20)12(15)13(11)16/h3-4,8-9,17H,5-7H2,1-2H3,(H,19,20)
InChIKeyIXPYQTLNYJFAGY-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.18
Rot. Bonds3

About 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid

2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid (PubChem CID 107540427) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid
PubChem CID107540427
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid
SMILESCC1CC(Nc2ccc(C(=O)O)c(Br)c2F)CCN1C
InChIInChI=1S/C14H18BrFN2O2/c1-8-7-9(5-6-18(8)2)17-11-4-3-10(14(19)20)12(15)13(11)16/h3-4,8-9,17H,5-7H2,1-2H3,(H,19,20)
InChIKeyIXPYQTLNYJFAGY-UHFFFAOYSA-N
XLogP3.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-Bromobenzyl)amino]benzoic acid
CID 834058
4-[(3-Bromobenzyl)amino]benzoic acid
CID 834064
4-[(1-Benzylpiperidin-4-yl)amino]benzoic acid
CID 22120366
4-(Piperazin-1-yl)benzoic acid
CID 1180477
4-[3-(3-Bromophenyl)propylamino]benzoic acid
CID 44279030
3-Bromo-4-(hexadecylamino)benzoic acid
CID 44279635
4-[[(4-Bromophenyl)-phenylmethyl]amino]benzoic acid
CID 127037710
4-piperazin-1-ylbenzoic Acid Dihydrobromide
CID 2760434
1-(4-carboxyphenyl)-4-(N-(4-fluorobenzyl)-N-methylamino)piperidine
CID 19784351
2-Fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
3-Fluoro-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 28604213
3-Fluoro-4-piperazinobenzoic acid
CID 53393787

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid (CID 107540427) is 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid is CC1CC(Nc2ccc(C(=O)O)c(Br)c2F)CCN1C.
What is the InChIKey of 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid?
The InChIKey is IXPYQTLNYJFAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c1-8-7-9(5-6-18(8)2)17-11-4-3-10(14(19)20)12(15)13(11)16/h3-4,8-9,17H,5-7H2,1-2H3,(H,19,20).
What are the key properties of 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid?
2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid has a molecular weight of 345.21 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).