1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine

C16H22ClFN2 — CID 107888690

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
SMILESCC1(C)CNC(C2CC2)CN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2/c1-16(2)10-19-15(12-4-5-12)9-20(16)8-11-3-6-13(17)14(18)7-11/h3,6-7,12,15,19H,4-5,8-10H2,1-2H3
InChIKeyFODNQOIUUVMRMP-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.44
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine

1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine (PubChem CID 107888690) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
PubChem CID107888690
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
SMILESCC1(C)CNC(C2CC2)CN1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H22ClFN2/c1-16(2)10-19-15(12-4-5-12)9-20(16)8-11-3-6-13(17)14(18)7-11/h3,6-7,12,15,19H,4-5,8-10H2,1-2H3
InChIKeyFODNQOIUUVMRMP-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 64859758
1-[(3-chloro-2-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 102862743
5-cyclopropyl-1-[(2,4-difluorophenyl)methyl]-2,2-dimethylpiperazine
CID 64861102
1-[(2-chlorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 64860914
1-[(3,4-difluorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 82923713
1-[(3,4-dichlorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 64844520
1-[(4-chloro-3-fluorophenyl)methyl]-5,5-diethyl-2,2-dimethylpiperazine
CID 107888674
1-[(5-bromo-3-pyridinyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine
CID 104812598
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124783736
1-[(4-chloro-3-fluorophenyl)methyl]-2,2,5-triethylpiperazine
CID 107888547
1-[(3,4-dichlorophenyl)methyl]-2,2-dimethyl-5-propylpiperazine
CID 64839775
5-cyclopropyl-2-ethyl-1-[(4-iodophenyl)methyl]-2-methylpiperazine
CID 65491173

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine (CID 107888690) is 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine is CC1(C)CNC(C2CC2)CN1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine?
The InChIKey is FODNQOIUUVMRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-16(2)10-19-15(12-4-5-12)9-20(16)8-11-3-6-13(17)14(18)7-11/h3,6-7,12,15,19H,4-5,8-10H2,1-2H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine?
1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine has a molecular weight of 296.82 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-5-cyclopropyl-2,2-dimethylpiperazine is sourced from PubChem (CID 107888690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).