[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone

C13H16F4N2O — CID 123870136

IUPAC[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
SMILESCC1C(F)=C(C(=O)N2CCNCC2)C=CC1C(F)(F)F
InChIInChI=1S/C13H16F4N2O/c1-8-10(13(15,16)17)3-2-9(11(8)14)12(20)19-6-4-18-5-7-19/h2-3,8,10,18H,4-7H2,1H3
InChIKeyWQKAPIJZIAAYSJ-UHFFFAOYSA-N
MW292.28 g/mol
LogP2.03
Rot. Bonds1

About [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone

[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone (PubChem CID 123870136) has the molecular formula C13H16F4N2O and a molecular weight of 292.28 g/mol. Its IUPAC name is [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
PubChem CID123870136
Molecular FormulaC13H16F4N2O
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone
SMILESCC1C(F)=C(C(=O)N2CCNCC2)C=CC1C(F)(F)F
InChIInChI=1S/C13H16F4N2O/c1-8-10(13(15,16)17)3-2-9(11(8)14)12(20)19-6-4-18-5-7-19/h2-3,8,10,18H,4-7H2,1H3
InChIKeyWQKAPIJZIAAYSJ-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone (CID 123870136) is [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone is CC1C(F)=C(C(=O)N2CCNCC2)C=CC1C(F)(F)F.
What is the InChIKey of [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone?
The InChIKey is WQKAPIJZIAAYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O/c1-8-10(13(15,16)17)3-2-9(11(8)14)12(20)19-6-4-18-5-7-19/h2-3,8,10,18H,4-7H2,1H3.
What are the key properties of [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone?
[2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone has a molecular weight of 292.28 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 123870136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).