1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine

C17H26ClFN2 — CID 102862613

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine
SMILESCCC1(C)CN(Cc2cccc(Cl)c2F)C(C(C)C)CN1
InChIInChI=1S/C17H26ClFN2/c1-5-17(4)11-21(15(9-20-17)12(2)3)10-13-7-6-8-14(18)16(13)19/h6-8,12,15,20H,5,9-11H2,1-4H3
InChIKeyMSYABZJGZFFLDK-UHFFFAOYSA-N
MW312.86 g/mol
LogP4.08
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine

1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine (PubChem CID 102862613) has the molecular formula C17H26ClFN2 and a molecular weight of 312.86 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine
PubChem CID102862613
Molecular FormulaC17H26ClFN2
Molecular Weight312.86 g/mol
Exact Mass312.18
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine
SMILESCCC1(C)CN(Cc2cccc(Cl)c2F)C(C(C)C)CN1
InChIInChI=1S/C17H26ClFN2/c1-5-17(4)11-21(15(9-20-17)12(2)3)10-13-7-6-8-14(18)16(13)19/h6-8,12,15,20H,5,9-11H2,1-4H3
InChIKeyMSYABZJGZFFLDK-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-1-[2-(2-fluorophenyl)ethyl]-5-methyl-2-propan-2-ylpiperazine
CID 64931798
1-[(2,3-dichlorophenyl)methyl]-5,5-dimethyl-2-propan-2-ylpiperazine
CID 107310470
1-[(3-chloro-2-fluorophenyl)methyl]-2,5,5-trimethylpiperazine
CID 102862477
1-(3-chloro-2-methylphenyl)-5-ethyl-5-methyl-2-propan-2-ylpiperazine
CID 64934684
5-ethyl-5-methyl-1-[(1-methylpyrazol-3-yl)methyl]-2-propan-2-ylpiperazine
CID 82872161
1-[(3,4-dimethylphenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine
CID 64847914
1-(2-bromo-3-chlorophenyl)-5-ethyl-5-methyl-2-propan-2-ylpiperazine
CID 103481721
5-ethyl-5-methyl-1-[(1-methyltriazol-4-yl)methyl]-2-propan-2-ylpiperazine
CID 107055837
5-ethyl-5-methyl-1-(2-phenoxyethyl)-2-propan-2-ylpiperazine
CID 64847525
5-ethyl-1-(3-fluoropropyl)-5-methyl-2-propan-2-ylpiperazine
CID 81113589
1-(2-bromo-6-fluorophenyl)-5-ethyl-5-methyl-2-propan-2-ylpiperazine
CID 107603929
5-ethyl-5-methyl-1-(2-methylsulfanylethyl)-2-propan-2-ylpiperazine
CID 64940459

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine (CID 102862613) is 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine is CCC1(C)CN(Cc2cccc(Cl)c2F)C(C(C)C)CN1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine?
The InChIKey is MSYABZJGZFFLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2/c1-5-17(4)11-21(15(9-20-17)12(2)3)10-13-7-6-8-14(18)16(13)19/h6-8,12,15,20H,5,9-11H2,1-4H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine?
1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine has a molecular weight of 312.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-5-ethyl-5-methyl-2-propan-2-ylpiperazine is sourced from PubChem (CID 102862613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).