1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine

C18H27F2N3O — CID 120967554

IUPAC1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
SMILESCc1cc(CN2CCC(N3CCNCC3)C2)cc(C)c1OC(F)F
InChIInChI=1S/C18H27F2N3O/c1-13-9-15(10-14(2)17(13)24-18(19)20)11-22-6-3-16(12-22)23-7-4-21-5-8-23/h9-10,16,18,21H,3-8,11-12H2,1-2H3
InChIKeyAAFQXCRNDNSHMV-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.38
Rot. Bonds5

About 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine

1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120967554) has the molecular formula C18H27F2N3O and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
PubChem CID120967554
Molecular FormulaC18H27F2N3O
Molecular Weight339.43 g/mol
Exact Mass339.21
IUPAC Name1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
SMILESCc1cc(CN2CCC(N3CCNCC3)C2)cc(C)c1OC(F)F
InChIInChI=1S/C18H27F2N3O/c1-13-9-15(10-14(2)17(13)24-18(19)20)11-22-6-3-16(12-22)23-7-4-21-5-8-23/h9-10,16,18,21H,3-8,11-12H2,1-2H3
InChIKeyAAFQXCRNDNSHMV-UHFFFAOYSA-N
XLogP2.38
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
CID 120967454
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
CID 120967453
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
1-[1-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967839
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968136
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
1,3-dimethyl-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]pyrazolo[5,4-b]pyridine
CID 120967699

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine (CID 120967554) is 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine is Cc1cc(CN2CCC(N3CCNCC3)C2)cc(C)c1OC(F)F.
What is the InChIKey of 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is AAFQXCRNDNSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O/c1-13-9-15(10-14(2)17(13)24-18(19)20)11-22-6-3-16(12-22)23-7-4-21-5-8-23/h9-10,16,18,21H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine?
1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 339.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120967554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).