1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate

C21H18Br2F6N2O2 — CID 71656415

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H18Br2F6N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2
InChIKeyGQSRHPMLXNDOPY-UHFFFAOYSA-N
MW604.18 g/mol
LogP6.55
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate (PubChem CID 71656415) has the molecular formula C21H18Br2F6N2O2 and a molecular weight of 604.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate
PubChem CID71656415
Molecular FormulaC21H18Br2F6N2O2
Molecular Weight604.18 g/mol
Exact Mass601.96
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H18Br2F6N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2
InChIKeyGQSRHPMLXNDOPY-UHFFFAOYSA-N
XLogP6.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate (CID 71656415) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(Br)cc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GQSRHPMLXNDOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2F6N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 604.18 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[bis(4-bromophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71656415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).