methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate

C14H18F2N2O2 — CID 79841564

IUPACmethyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CC(C)NC(C)C2)c(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-8-6-18(7-9(2)17-8)11-5-4-10(14(19)20-3)12(15)13(11)16/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyYPYYRUDTIFFRJL-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.94
Rot. Bonds2

About methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate

methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate (PubChem CID 79841564) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
PubChem CID79841564
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namemethyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(N2CC(C)NC(C)C2)c(F)c1F
InChIInChI=1S/C14H18F2N2O2/c1-8-6-18(7-9(2)17-8)11-5-4-10(14(19)20-3)12(15)13(11)16/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyYPYYRUDTIFFRJL-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-difluorobenzoate
CID 103577467
methyl 4-[3-(2-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835282
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
methyl 2-bromo-3-fluoro-4-(4-hydroxypiperidin-1-yl)benzoate
CID 174254701
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]-2,3-difluorobenzoate
CID 79835271
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
CID 79840313
methyl 2-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 45072853
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
(2,3-difluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872512
methyl 3-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]-2-fluorobenzoate
CID 86648859
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
2,3-difluoro-4-[4-(methylaminomethyl)piperidin-1-yl]benzoic acid
CID 79840498

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate?
The IUPAC name of methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate (CID 79841564) is methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate is COC(=O)c1ccc(N2CC(C)NC(C)C2)c(F)c1F.
What is the InChIKey of methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate?
The InChIKey is YPYYRUDTIFFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-8-6-18(7-9(2)17-8)11-5-4-10(14(19)20-3)12(15)13(11)16/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate?
methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate has a molecular weight of 284.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethylpiperazin-1-yl)-2,3-difluorobenzoate is sourced from PubChem (CID 79841564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).