ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one

C14H23F3N2O — CID 178050391

IUPACethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)N1CCN(C(F)(F)F)CC1.CC
InChIInChI=1S/C12H17F3N2O.C2H6/c1-3-4-5-10(2)11(18)16-6-8-17(9-7-16)12(13,14)15;1-2/h3-5H,6-9H2,1-2H3;1-2H3/b4-3-,10-5+;
InChIKeyUFCQRPLHCRIICY-HGMYAUDCSA-N
MW292.35 g/mol
LogP3.20
Rot. Bonds2

About ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one

ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one (PubChem CID 178050391) has the molecular formula C14H23F3N2O and a molecular weight of 292.35 g/mol. Its IUPAC name is ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Nameethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one
PubChem CID178050391
Molecular FormulaC14H23F3N2O
Molecular Weight292.35 g/mol
Exact Mass292.18
IUPAC Nameethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C\C=C(/C)C(=O)N1CCN(C(F)(F)F)CC1.CC
InChIInChI=1S/C12H17F3N2O.C2H6/c1-3-4-5-10(2)11(18)16-6-8-17(9-7-16)12(13,14)15;1-2/h3-5H,6-9H2,1-2H3;1-2H3/b4-3-,10-5+;
InChIKeyUFCQRPLHCRIICY-HGMYAUDCSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 143834955
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CID 156223496
CID 156223496
CID 156223600
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CID 156224362
CID 156224362
CID 156531106
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CID 162736638
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CID 162736716
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CID 167291951
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CID 177186551
CID 177186551

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one (CID 178050391) is ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one is C/C=C\C=C(/C)C(=O)N1CCN(C(F)(F)F)CC1.CC.
What is the InChIKey of ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is UFCQRPLHCRIICY-HGMYAUDCSA-N. The full InChI is InChI=1S/C12H17F3N2O.C2H6/c1-3-4-5-10(2)11(18)16-6-8-17(9-7-16)12(13,14)15;1-2/h3-5H,6-9H2,1-2H3;1-2H3/b4-3-,10-5+;.
What are the key properties of ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one?
ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 292.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-2-methyl-1-[4-(trifluoromethyl)piperazin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 178050391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).