ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone

C18H29FN2O — CID 176692915

IUPACethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC.CCc1ccc(N2CCN(C(C)=O)C(C)(C)C2)c(F)c1
InChIInChI=1S/C16H23FN2O.C2H6/c1-5-13-6-7-15(14(17)10-13)18-8-9-19(12(2)20)16(3,4)11-18;1-2/h6-7,10H,5,8-9,11H2,1-4H3;1-2H3
InChIKeyIBXKIXRSXBVBRN-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.86
Rot. Bonds2

About ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone

ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone (PubChem CID 176692915) has the molecular formula C18H29FN2O and a molecular weight of 308.44 g/mol. Its IUPAC name is ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone
PubChem CID176692915
Molecular FormulaC18H29FN2O
Molecular Weight308.44 g/mol
Exact Mass308.23
IUPAC Nameethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone
SMILESCC.CCc1ccc(N2CCN(C(C)=O)C(C)(C)C2)c(F)c1
InChIInChI=1S/C16H23FN2O.C2H6/c1-5-13-6-7-15(14(17)10-13)18-8-9-19(12(2)20)16(3,4)11-18;1-2/h6-7,10H,5,8-9,11H2,1-4H3;1-2H3
InChIKeyIBXKIXRSXBVBRN-UHFFFAOYSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
3-[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77002718
1-[6-[4-(aminomethyl)-2-fluorophenyl]-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 155770117
1-[4-(2,3-dihydro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone
CID 121326065
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
ethyl 1-[1-(4-ethyl-2-fluorophenyl)piperidin-4-yl]piperidine-4-carboxylate
CID 70669914
[3-fluoro-4-(4-propylpiperazin-1-yl)phenyl]methanol
CID 28945751
1-[4-(5-chloro-3-methyl-1,2-benzoxazol-7-yl)-2,2-dimethylpiperazin-1-yl]ethanone
CID 161208660
2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
CID 133479546
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
1-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]cyclopropan-1-ol
CID 117415617

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone (CID 176692915) is ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone is CC.CCc1ccc(N2CCN(C(C)=O)C(C)(C)C2)c(F)c1.
What is the InChIKey of ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
The InChIKey is IBXKIXRSXBVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O.C2H6/c1-5-13-6-7-15(14(17)10-13)18-8-9-19(12(2)20)16(3,4)11-18;1-2/h6-7,10H,5,8-9,11H2,1-4H3;1-2H3.
What are the key properties of ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone?
ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone has a molecular weight of 308.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(4-ethyl-2-fluorophenyl)-2,2-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 176692915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).