2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

C21H25F3N2O2 — CID 45205105

IUPAC2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc(OC(F)F)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25F3N2O2/c22-18-5-1-17(2-6-18)14-26-11-10-25(15-19(26)9-12-27)13-16-3-7-20(8-4-16)28-21(23)24/h1-8,19,21,27H,9-15H2
InChIKeyUETOEMPFJNJLCQ-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.50
Rot. Bonds8

About 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45205105) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45205105
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc(OC(F)F)cc2)CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H25F3N2O2/c22-18-5-1-17(2-6-18)14-26-11-10-25(15-19(26)9-12-27)13-16-3-7-20(8-4-16)28-21(23)24/h1-8,19,21,27H,9-15H2
InChIKeyUETOEMPFJNJLCQ-UHFFFAOYSA-N
XLogP3.50
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45177405
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51622986
2-[[(3S)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30868105
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[4-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210114
2-chloro-4-[[4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 45182941
2-[(2R)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 98566789
2-[(2S)-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 28730365
2-[1-[(4-fluorophenyl)methyl]-4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-2-yl]ethanol
CID 45185727
2-[1-[(4-fluorophenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
CID 45177358
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-(3-pyrazol-1-ylpropyl)piperazin-2-yl]ethanol
CID 51636339

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 45205105) is 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is OCCC1CN(Cc2ccc(OC(F)F)cc2)CCN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is UETOEMPFJNJLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-18-5-1-17(2-6-18)14-26-11-10-25(15-19(26)9-12-27)13-16-3-7-20(8-4-16)28-21(23)24/h1-8,19,21,27H,9-15H2.
What are the key properties of 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 394.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45205105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).