4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid

C17H18F2N2O3 — CID 121447068

IUPAC4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid
SMILESCOc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C17H18F2N2O3/c1-21(8-4-6-15(22)23)16-13(18)9-11(10-14(16)19)12-5-3-7-20-17(12)24-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,22,23)
InChIKeyFQDRGMJEDSWXBT-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.34
Rot. Bonds7

About 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid

4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid (PubChem CID 121447068) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid
PubChem CID121447068
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid
SMILESCOc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1
InChIInChI=1S/C17H18F2N2O3/c1-21(8-4-6-15(22)23)16-13(18)9-11(10-14(16)19)12-5-3-7-20-17(12)24-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,22,23)
InChIKeyFQDRGMJEDSWXBT-UHFFFAOYSA-N
XLogP3.34
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid?
The IUPAC name of 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid (CID 121447068) is 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid is COc1ncccc1-c1cc(F)c(N(C)CCCC(=O)O)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid?
The InChIKey is FQDRGMJEDSWXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-21(8-4-6-15(22)23)16-13(18)9-11(10-14(16)19)12-5-3-7-20-17(12)24-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,22,23).
What are the key properties of 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid?
4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid has a molecular weight of 336.34 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(2-methoxy-3-pyridinyl)-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).