(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene

C21H33F3N2 — CID 155347370

IUPAC(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
SMILESC=C1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1
InChIInChI=1S/C21H33F3N2/c1-18-12-16-26(17-13-19-8-4-2-5-9-19)15-7-3-6-10-20(25-18)11-14-21(22,23)24/h6,10,19H,1-5,7-9,11-17H2/b10-6-,25-20+
InChIKeyIYDFOWMADSXBAD-KYFULXIHSA-N
MW370.50 g/mol
LogP6.30
Rot. Bonds5

About (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene

(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene (PubChem CID 155347370) has the molecular formula C21H33F3N2 and a molecular weight of 370.50 g/mol. Its IUPAC name is (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene.

Molecular Properties

Compound Name(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
PubChem CID155347370
Molecular FormulaC21H33F3N2
Molecular Weight370.50 g/mol
Exact Mass370.26
IUPAC Name(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
SMILESC=C1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1
InChIInChI=1S/C21H33F3N2/c1-18-12-16-26(17-13-19-8-4-2-5-9-19)15-7-3-6-10-20(25-18)11-14-21(22,23)24/h6,10,19H,1-5,7-9,11-17H2/b10-6-,25-20+
InChIKeyIYDFOWMADSXBAD-KYFULXIHSA-N
XLogP6.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The IUPAC name of (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene (CID 155347370) is (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene.
What is the SMILES notation for (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The canonical SMILES for (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene is C=C1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1.
What is the InChIKey of (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The InChIKey is IYDFOWMADSXBAD-KYFULXIHSA-N. The full InChI is InChI=1S/C21H33F3N2/c1-18-12-16-26(17-13-19-8-4-2-5-9-19)15-7-3-6-10-20(25-18)11-14-21(22,23)24/h6,10,19H,1-5,7-9,11-17H2/b10-6-,25-20+.
What are the key properties of (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
(7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene has a molecular weight of 370.50 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-(2-cyclohexylethyl)-4-methylidene-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene is sourced from PubChem (CID 155347370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).