1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

C17H24ClFN2O — CID 17249538

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O/c1-17(2,3)11-16(22)21-8-6-20(7-9-21)12-13-4-5-14(19)10-15(13)18/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyASVRSSNHAQLFJU-UHFFFAOYSA-N
MW326.84 g/mol
LogP3.56
Rot. Bonds3

About 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 17249538) has the molecular formula C17H24ClFN2O and a molecular weight of 326.84 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID17249538
Molecular FormulaC17H24ClFN2O
Molecular Weight326.84 g/mol
Exact Mass326.16
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O/c1-17(2,3)11-16(22)21-8-6-20(7-9-21)12-13-4-5-14(19)10-15(13)18/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyASVRSSNHAQLFJU-UHFFFAOYSA-N
XLogP3.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.84
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 17249538) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ASVRSSNHAQLFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O/c1-17(2,3)11-16(22)21-8-6-20(7-9-21)12-13-4-5-14(19)10-15(13)18/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 326.84 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 17249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).