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

C16H22ClFN2O — CID 17249475

IUPAC1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O/c1-16(2,3)15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyIGICPKGJWXRCHQ-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.17
Rot. Bonds2

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

1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 17249475) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID17249475
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H22ClFN2O/c1-16(2,3)15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyIGICPKGJWXRCHQ-UHFFFAOYSA-N
XLogP3.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 17249475) is 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is IGICPKGJWXRCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-16(2,3)15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 312.82 g/mol, XLogP of 3.17, 2 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 17249475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).