2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol

C18H21BrF2N2O2S — CID 55988693

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol
SMILESOC(CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21BrF2N2O2S/c19-17-6-5-15(26-17)11-22-7-9-23(10-8-22)12-16(24)13-1-3-14(4-2-13)25-18(20)21/h1-6,16,18,24H,7-12H2
InChIKeyGZRMYVOTGATUIO-UHFFFAOYSA-N
MW447.35 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol (PubChem CID 55988693) has the molecular formula C18H21BrF2N2O2S and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol
PubChem CID55988693
Molecular FormulaC18H21BrF2N2O2S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol
SMILESOC(CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21BrF2N2O2S/c19-17-6-5-15(26-17)11-22-7-9-23(10-8-22)12-16(24)13-1-3-14(4-2-13)25-18(20)21/h1-6,16,18,24H,7-12H2
InChIKeyGZRMYVOTGATUIO-UHFFFAOYSA-N
XLogP3.96
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethoxy)phenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanol
CID 110901960
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
N-[(5-bromothiophen-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 28623913
2-(5-bromothiophen-2-yl)-1-[4-(difluoromethyl)phenyl]ethanol
CID 115524905
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110910508
tert-butyl N-[1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 55989113
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-phenylacetamide
CID 30643901
1-(4-fluorophenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanol
CID 110883568
(2R)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 30721175
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol (CID 55988693) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol is OC(CN1CCN(Cc2ccc(Br)s2)CC1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol?
The InChIKey is GZRMYVOTGATUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF2N2O2S/c19-17-6-5-15(26-17)11-22-7-9-23(10-8-22)12-16(24)13-1-3-14(4-2-13)25-18(20)21/h1-6,16,18,24H,7-12H2.
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol has a molecular weight of 447.35 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-1-[4-(difluoromethoxy)phenyl]ethanol is sourced from PubChem (CID 55988693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).