2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid

C18H19F7N2O5 — CID 134496336

IUPAC2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1F
InChIInChI=1S/C18H19F7N2O5/c1-10-2-3-11(14(13(10)19)31-9-12(28)29)8-26-4-6-27(7-5-26)16(30)32-15(17(20,21)22)18(23,24)25/h2-3,15H,4-9H2,1H3,(H,28,29)
InChIKeyCFZFYSKAUOXUGU-UHFFFAOYSA-N
MW476.35 g/mol
LogP3.34
Rot. Bonds6

About 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid

2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid (PubChem CID 134496336) has the molecular formula C18H19F7N2O5 and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid
PubChem CID134496336
Molecular FormulaC18H19F7N2O5
Molecular Weight476.35 g/mol
Exact Mass476.12
IUPAC Name2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid
SMILESCc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1F
InChIInChI=1S/C18H19F7N2O5/c1-10-2-3-11(14(13(10)19)31-9-12(28)29)8-26-4-6-27(7-5-26)16(30)32-15(17(20,21)22)18(23,24)25/h2-3,15H,4-9H2,1H3,(H,28,29)
InChIKeyCFZFYSKAUOXUGU-UHFFFAOYSA-N
XLogP3.34
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid (CID 134496336) is 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid is Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(OCC(=O)O)c1F.
What is the InChIKey of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid?
The InChIKey is CFZFYSKAUOXUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7N2O5/c1-10-2-3-11(14(13(10)19)31-9-12(28)29)8-26-4-6-27(7-5-26)16(30)32-15(17(20,21)22)18(23,24)25/h2-3,15H,4-9H2,1H3,(H,28,29).
What are the key properties of 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid?
2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid has a molecular weight of 476.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 134496336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).