3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

C16H25FN2O — CID 64832825

IUPAC3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNC(C(C)(C)C)C2)cc1F
InChIInChI=1S/C16H25FN2O/c1-16(2,3)15-11-19(8-7-18-15)10-12-5-6-14(20-4)13(17)9-12/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeySKSUTCASMUYHEU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.65
Rot. Bonds3

About 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine

3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine (PubChem CID 64832825) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
PubChem CID64832825
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNC(C(C)(C)C)C2)cc1F
InChIInChI=1S/C16H25FN2O/c1-16(2,3)15-11-19(8-7-18-15)10-12-5-6-14(20-4)13(17)9-12/h5-6,9,15,18H,7-8,10-11H2,1-4H3
InChIKeySKSUTCASMUYHEU-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[(3-bromo-4-methoxyphenyl)methyl]-3-tert-butyl-1,4-diazepane
CID 64870509
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine (CID 64832825) is 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCNC(C(C)(C)C)C2)cc1F.
What is the InChIKey of 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
The InChIKey is SKSUTCASMUYHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-16(2,3)15-11-19(8-7-18-15)10-12-5-6-14(20-4)13(17)9-12/h5-6,9,15,18H,7-8,10-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine?
3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine has a molecular weight of 280.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 64832825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).