1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine

C24H32F2N2O — CID 177108487

IUPAC1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)(F)F)C2)cc1
InChIInChI=1S/C24H32F2N2O/c1-23(2,3)28-15-14-27(16-18-10-12-19(29-5)13-11-18)17-22(28)20-8-6-7-9-21(20)24(4,25)26/h6-13,22H,14-17H2,1-5H3
InChIKeyJKDZFOJBSSGZHP-UHFFFAOYSA-N
MW402.53 g/mol
LogP5.46
Rot. Bonds5

About 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine

1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine (PubChem CID 177108487) has the molecular formula C24H32F2N2O and a molecular weight of 402.53 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine
PubChem CID177108487
Molecular FormulaC24H32F2N2O
Molecular Weight402.53 g/mol
Exact Mass402.25
IUPAC Name1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)(F)F)C2)cc1
InChIInChI=1S/C24H32F2N2O/c1-23(2,3)28-15-14-27(16-18-10-12-19(29-5)13-11-18)17-22(28)20-8-6-7-9-21(20)24(4,25)26/h6-13,22H,14-17H2,1-5H3
InChIKeyJKDZFOJBSSGZHP-UHFFFAOYSA-N
XLogP5.46
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-[(4-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108500
1-tert-butyl-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108465
1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108427
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-[(4-methoxyphenyl)methyl]-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 68764179
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9130348
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
3-(chloromethyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 63388374
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine (CID 177108487) is 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)(F)F)C2)cc1.
What is the InChIKey of 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The InChIKey is JKDZFOJBSSGZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2O/c1-23(2,3)28-15-14-27(16-18-10-12-19(29-5)13-11-18)17-22(28)20-8-6-7-9-21(20)24(4,25)26/h6-13,22H,14-17H2,1-5H3.
What are the key properties of 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine?
1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine has a molecular weight of 402.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 177108487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).