(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene

C12H17F3N2 — CID 142152683

IUPAC(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene
SMILESCN1CC/C=C\C(C(F)(F)F)=C/C=C/NCC1
InChIInChI=1S/C12H17F3N2/c1-17-9-3-2-5-11(12(13,14)15)6-4-7-16-8-10-17/h2,4-7,16H,3,8-10H2,1H3/b5-2-,7-4+,11-6+
InChIKeyNNUKBMUTOJGNDL-YRDHUXGPSA-N
MW246.28 g/mol
LogP2.47
Rot. Bonds

About (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene

(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene (PubChem CID 142152683) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene.

Molecular Properties

Compound Name(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene
PubChem CID142152683
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene
SMILESCN1CC/C=C\C(C(F)(F)F)=C/C=C/NCC1
InChIInChI=1S/C12H17F3N2/c1-17-9-3-2-5-11(12(13,14)15)6-4-7-16-8-10-17/h2,4-7,16H,3,8-10H2,1H3/b5-2-,7-4+,11-6+
InChIKeyNNUKBMUTOJGNDL-YRDHUXGPSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5Z)-6-methyl-2-N-[(4Z)-3-methylidene-6-(trifluoromethyl)hepta-1,4,6-trien-2-yl]octa-3,5,7-triene-2,3-diamine
CID 88998201
(5Z,7Z,9Z)-6-fluoro-7-methyl-1-propyl-1,4-diazacyclododeca-5,7,9-triene
CID 129274149
N-(2,2-difluoroethyl)-N'-[4-methyl-3-(3-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]ethane-1,2-diamine
CID 134189006
1-N-[(3Z)-3-(3-ethenyl-5-methyl-2-methylidene-1-pyridinyl)penta-1,3-dien-2-yl]-4,4,4-trifluorobutane-1,2-diamine
CID 134189210
(Z)-1-N-propyl-1-N-[(2E,4E)-4-(trifluoromethyl)hepta-2,4-dien-2-yl]but-1-ene-1,2-diamine
CID 139435664
1-[(3E,6E)-7-(trifluoromethyl)nona-1,3,6-trien-3-yl]piperazine
CID 142202920
butane;N,N'-diethyl-N'-[(2E,4Z,6E)-6-(trifluoromethyl)octa-2,4,6-trien-3-yl]ethane-1,2-diamine
CID 143043422
N',N'-diethyl-N-[(3Z,5E,6E,7Z)-10,10,10-trifluoro-5-prop-2-enylidene-6-propylidenedeca-3,7-dienyl]ethane-1,2-diamine;ethane
CID 143241849
1-[(1E,6E)-6-(trifluoromethyl)cycloocta-1,4,6-trien-1-yl]piperazine
CID 143298357
N,N'-dimethyl-N'-[3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethane-1,2-diamine
CID 143303397
1-[(3E,5Z)-2-methylidene-3-(trifluoromethyl)hepta-3,5-dienyl]piperazine
CID 144888887
N,N'-dimethyl-N'-[(3Z)-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 145278555

Frequently Asked Questions

What is the IUPAC name of (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene?
The IUPAC name of (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene (CID 142152683) is (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene.
What is the SMILES notation for (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene?
The canonical SMILES for (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene is CN1CC/C=C\C(C(F)(F)F)=C/C=C/NCC1.
What is the InChIKey of (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene?
The InChIKey is NNUKBMUTOJGNDL-YRDHUXGPSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-17-9-3-2-5-11(12(13,14)15)6-4-7-16-8-10-17/h2,4-7,16H,3,8-10H2,1H3/b5-2-,7-4+,11-6+.
What are the key properties of (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene?
(5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene has a molecular weight of 246.28 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9Z)-1-methyl-8-(trifluoromethyl)-1,4-diazacyclododeca-5,7,9-triene is sourced from PubChem (CID 142152683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).