1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine

C13H18F2N2O — CID 117394079

IUPAC1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cccc1C(F)F
InChIInChI=1S/C13H18F2N2O/c1-18-12-10(3-2-4-11(12)13(14)15)9-17-7-5-16-6-8-17/h2-4,13,16H,5-9H2,1H3
InChIKeyYESAQKCWRHRHCZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.04
Rot. Bonds4

About 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine

1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine (PubChem CID 117394079) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
PubChem CID117394079
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
SMILESCOc1c(CN2CCNCC2)cccc1C(F)F
InChIInChI=1S/C13H18F2N2O/c1-18-12-10(3-2-4-11(12)13(14)15)9-17-7-5-16-6-8-17/h2-4,13,16H,5-9H2,1H3
InChIKeyYESAQKCWRHRHCZ-UHFFFAOYSA-N
XLogP2.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[[3-(difluoromethyl)-2-methoxy-5-methylphenyl]methyl]piperazine
CID 117429093
1-[[5-(difluoromethyl)-2,4-dimethoxyphenyl]methyl]piperazine
CID 117461783
1-[(3,4-difluoro-2-methoxyphenyl)methyl]piperazine
CID 115006374
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
1-[(4-bromo-3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 117488144
2-methoxy-3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967910
1-[(3-methoxy-2-methylphenyl)methyl]piperazine
CID 83707267
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
CID 120833653
1-[[2-(difluoromethyl)-5-methylphenyl]methyl]piperazine
CID 84701977
1-[[4-fluoro-2-methoxy-3-(methoxymethyl)phenyl]methyl]piperazine
CID 117424714

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine?
The IUPAC name of 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine (CID 117394079) is 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine.
What is the SMILES notation for 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine?
The canonical SMILES for 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine is COc1c(CN2CCNCC2)cccc1C(F)F.
What is the InChIKey of 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine?
The InChIKey is YESAQKCWRHRHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-12-10(3-2-4-11(12)13(14)15)9-17-7-5-16-6-8-17/h2-4,13,16H,5-9H2,1H3.
What are the key properties of 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine?
1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine has a molecular weight of 256.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine is sourced from PubChem (CID 117394079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).