1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate

C19H23ClF6N2O5 — CID 134514876

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2OCCCC(O)O)CC1
InChIInChI=1S/C19H23ClF6N2O5/c20-13-4-3-12(14(10-13)32-9-1-2-15(29)30)11-27-5-7-28(8-6-27)17(31)33-16(18(21,22)23)19(24,25)26/h3-4,10,15-16,29-30H,1-2,5-9,11H2
InChIKeySLEKGUSSLDRRPE-UHFFFAOYSA-N
MW508.84 g/mol
LogP3.56
Rot. Bonds8

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134514876) has the molecular formula C19H23ClF6N2O5 and a molecular weight of 508.84 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID134514876
Molecular FormulaC19H23ClF6N2O5
Molecular Weight508.84 g/mol
Exact Mass508.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2OCCCC(O)O)CC1
InChIInChI=1S/C19H23ClF6N2O5/c20-13-4-3-12(14(10-13)32-9-1-2-15(29)30)11-27-5-7-28(8-6-27)17(31)33-16(18(21,22)23)19(24,25)26/h3-4,10,15-16,29-30H,1-2,5-9,11H2
InChIKeySLEKGUSSLDRRPE-UHFFFAOYSA-N
XLogP3.56
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.84
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
CID 160735510
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 138746910
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(5-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 159322921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(azetidine-1-carbonyl)-2-chlorophenyl]methyl]piperazine-1-carboxylate
CID 71656218
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
2-[2-[4-chloro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]anilino]ethoxy]acetic acid
CID 134496325
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]phenyl]methyl]piperazine-1-carboxylate
CID 166650548
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(2-acetamidobutylamino)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 159829280
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate (CID 134514876) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2OCCCC(O)O)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SLEKGUSSLDRRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF6N2O5/c20-13-4-3-12(14(10-13)32-9-1-2-15(29)30)11-27-5-7-28(8-6-27)17(31)33-16(18(21,22)23)19(24,25)26/h3-4,10,15-16,29-30H,1-2,5-9,11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 508.84 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-(4,4-dihydroxybutoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134514876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).