fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate

C18H17F3N2O2 — CID 177332513

IUPACfluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate
SMILESCc1cc(N2CCN(c3ccc(F)cc3F)CC2)ccc1C(=O)OF
InChIInChI=1S/C18H17F3N2O2/c1-12-10-14(3-4-15(12)18(24)25-21)22-6-8-23(9-7-22)17-5-2-13(19)11-16(17)20/h2-5,10-11H,6-9H2,1H3
InChIKeyMJMZIGLXFIUIHU-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.64
Rot. Bonds3

About fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate

fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate (PubChem CID 177332513) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namefluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate
PubChem CID177332513
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Namefluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate
SMILESCc1cc(N2CCN(c3ccc(F)cc3F)CC2)ccc1C(=O)OF
InChIInChI=1S/C18H17F3N2O2/c1-12-10-14(3-4-15(12)18(24)25-21)22-6-8-23(9-7-22)17-5-2-13(19)11-16(17)20/h2-5,10-11H,6-9H2,1H3
InChIKeyMJMZIGLXFIUIHU-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

fluoro 4-(4-hydroxypiperidin-1-yl)-2-methylbenzoate
CID 174368686
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
CID 177332519
fluoro 4-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-methoxybenzoate
CID 177332943
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
methyl 2-[[4-(2,4-difluorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 113114335
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
4-(2,4-difluorophenyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111591

Frequently Asked Questions

What is the IUPAC name of fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate?
The IUPAC name of fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate (CID 177332513) is fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate.
What is the SMILES notation for fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate?
The canonical SMILES for fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate is Cc1cc(N2CCN(c3ccc(F)cc3F)CC2)ccc1C(=O)OF.
What is the InChIKey of fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate?
The InChIKey is MJMZIGLXFIUIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-12-10-14(3-4-15(12)18(24)25-21)22-6-8-23(9-7-22)17-5-2-13(19)11-16(17)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate?
fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate has a molecular weight of 350.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylbenzoate is sourced from PubChem (CID 177332513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).