5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine

C18H29FN2 — CID 114349591

IUPAC5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)cc2C)C(C)(C)CN1
InChIInChI=1S/C18H29FN2/c1-6-13(2)17-11-21(18(4,5)12-20-17)10-15-7-8-16(19)9-14(15)3/h7-9,13,17,20H,6,10-12H2,1-5H3
InChIKeyDECDTWIBOWFPGR-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.73
Rot. Bonds4

About 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine

5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine (PubChem CID 114349591) has the molecular formula C18H29FN2 and a molecular weight of 292.44 g/mol. Its IUPAC name is 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine.

Molecular Properties

Compound Name5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine
PubChem CID114349591
Molecular FormulaC18H29FN2
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(F)cc2C)C(C)(C)CN1
InChIInChI=1S/C18H29FN2/c1-6-13(2)17-11-21(18(4,5)12-20-17)10-15-7-8-16(19)9-14(15)3/h7-9,13,17,20H,6,10-12H2,1-5H3
InChIKeyDECDTWIBOWFPGR-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine?
The IUPAC name of 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine (CID 114349591) is 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine.
What is the SMILES notation for 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine?
The canonical SMILES for 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine is CCC(C)C1CN(Cc2ccc(F)cc2C)C(C)(C)CN1.
What is the InChIKey of 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine?
The InChIKey is DECDTWIBOWFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2/c1-6-13(2)17-11-21(18(4,5)12-20-17)10-15-7-8-16(19)9-14(15)3/h7-9,13,17,20H,6,10-12H2,1-5H3.
What are the key properties of 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine?
5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine has a molecular weight of 292.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-[(4-fluoro-2-methylphenyl)methyl]-2,2-dimethylpiperazine is sourced from PubChem (CID 114349591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).