2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate

C19H21F2N2O- — CID 59765801

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate
SMILES[O-]CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2N2O/c20-17-5-1-15(2-6-17)19(16-3-7-18(21)8-4-16)23-11-9-22(10-12-23)13-14-24/h1-8,19H,9-14H2/q-1
InChIKeySFTIVPBXWVINJO-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate (PubChem CID 59765801) has the molecular formula C19H21F2N2O- and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate
PubChem CID59765801
Molecular FormulaC19H21F2N2O-
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate
SMILES[O-]CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2N2O/c20-17-5-1-15(2-6-17)19(16-3-7-18(21)8-4-16)23-11-9-22(10-12-23)13-14-24/h1-8,19H,9-14H2/q-1
InChIKeySFTIVPBXWVINJO-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cinnarizine
CID 1547484
Cyclizine
CID 6726
Flunarizine
CID 941361
Flunarizine Hydrochloride
CID 5282407
Cyclizine Hydrochloride
CID 6420019
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
(E)-1-Benzhydryl-4-cinnamylpiperazine
CID 1615336
1-(4-Benzhydrylpiperazin-1-yl)ethanone
CID 885644
MT-45
CID 431865
Cyclizine dihydrochloride
CID 67533
1-(Diphenylmethyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2761
Diphenidine
CID 206666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate (CID 59765801) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate is [O-]CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate?
The InChIKey is SFTIVPBXWVINJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N2O/c20-17-5-1-15(2-6-17)19(16-3-7-18(21)8-4-16)23-11-9-22(10-12-23)13-14-24/h1-8,19H,9-14H2/q-1.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate has a molecular weight of 331.39 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethanolate is sourced from PubChem (CID 59765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).