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

C21H35F3N2 — CID 155347360

IUPAC(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
SMILESCC1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1
InChIInChI=1S/C21H35F3N2/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/h6,10,18-19H,2-5,7-9,11-17H2,1H3/b10-6-,25-20+
InChIKeyHVKFBNREOLRGNX-KYFULXIHSA-N
MW372.52 g/mol
LogP6.17
Rot. Bonds5

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

(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene (PubChem CID 155347360) has the molecular formula C21H35F3N2 and a molecular weight of 372.52 g/mol. Its IUPAC name is (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene.

Molecular Properties

Compound Name(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
PubChem CID155347360
Molecular FormulaC21H35F3N2
Molecular Weight372.52 g/mol
Exact Mass372.28
IUPAC Name(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene
SMILESCC1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1
InChIInChI=1S/C21H35F3N2/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/h6,10,18-19H,2-5,7-9,11-17H2,1H3/b10-6-,25-20+
InChIKeyHVKFBNREOLRGNX-KYFULXIHSA-N
XLogP6.17
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 56.17
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-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The IUPAC name of (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene (CID 155347360) is (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene.
What is the SMILES notation for (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The canonical SMILES for (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene is CC1CCN(CCC2CCCCC2)CCC/C=C\C(CCC(F)(F)F)=N/1.
What is the InChIKey of (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
The InChIKey is HVKFBNREOLRGNX-KYFULXIHSA-N. The full InChI is InChI=1S/C21H35F3N2/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/h6,10,18-19H,2-5,7-9,11-17H2,1H3/b10-6-,25-20+.
What are the key properties of (7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene?
(7Z)-1-(2-cyclohexylethyl)-4-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene has a molecular weight of 372.52 g/mol, XLogP of 6.17, 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-methyl-6-(3,3,3-trifluoropropyl)-1,5-diazacycloundeca-5,7-diene is sourced from PubChem (CID 155347360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).