1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine

C27H32F6N2O3 — CID 91287933

IUPAC1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine
SMILESCC=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(CCOCc2ccccc2)CC1
InChIInChI=1S/C27H32F6N2O3/c1-3-7-22-18-23(25(26(28,29)30,27(31,32)33)38-20-36-2)10-11-24(22)35-14-12-34(13-15-35)16-17-37-19-21-8-5-4-6-9-21/h3-11,18H,12-17,19-20H2,1-2H3
InChIKeyHNJDSVQWIJGYFT-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.00
Rot. Bonds11

About 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine

1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine (PubChem CID 91287933) has the molecular formula C27H32F6N2O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine.

Molecular Properties

Compound Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine
PubChem CID91287933
Molecular FormulaC27H32F6N2O3
Molecular Weight546.55 g/mol
Exact Mass546.23
IUPAC Name1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine
SMILESCC=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(CCOCc2ccccc2)CC1
InChIInChI=1S/C27H32F6N2O3/c1-3-7-22-18-23(25(26(28,29)30,27(31,32)33)38-20-36-2)10-11-24(22)35-14-12-34(13-15-35)16-17-37-19-21-8-5-4-6-9-21/h3-11,18H,12-17,19-20H2,1-2H3
InChIKeyHNJDSVQWIJGYFT-UHFFFAOYSA-N
XLogP6.00
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine?
The IUPAC name of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine (CID 91287933) is 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine.
What is the SMILES notation for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine?
The canonical SMILES for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine is CC=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1N1CCN(CCOCc2ccccc2)CC1.
What is the InChIKey of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine?
The InChIKey is HNJDSVQWIJGYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O3/c1-3-7-22-18-23(25(26(28,29)30,27(31,32)33)38-20-36-2)10-11-24(22)35-14-12-34(13-15-35)16-17-37-19-21-8-5-4-6-9-21/h3-11,18H,12-17,19-20H2,1-2H3.
What are the key properties of 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine?
1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine has a molecular weight of 546.55 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-prop-1-enylphenyl]-4-(2-phenylmethoxyethyl)piperazine is sourced from PubChem (CID 91287933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).