ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene

C16H28F3N — CID 143232061

IUPACethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene
SMILESCC.CCN1C/C=C(C(F)(F)F)\C=C/C(C)CCCC1
InChIInChI=1S/C14H22F3N.C2H6/c1-3-18-10-5-4-6-12(2)7-8-13(9-11-18)14(15,16)17;1-2/h7-9,12H,3-6,10-11H2,1-2H3;1-2H3/b8-7-,13-9+;
InChIKeyMDTMQMHNGIOLBZ-CZXYQAPFSA-N
MW291.40 g/mol
LogP5.20
Rot. Bonds1

About ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene

ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene (PubChem CID 143232061) has the molecular formula C16H28F3N and a molecular weight of 291.40 g/mol. Its IUPAC name is ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene.

Molecular Properties

Compound Nameethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene
PubChem CID143232061
Molecular FormulaC16H28F3N
Molecular Weight291.40 g/mol
Exact Mass291.22
IUPAC Nameethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene
SMILESCC.CCN1C/C=C(C(F)(F)F)\C=C/C(C)CCCC1
InChIInChI=1S/C14H22F3N.C2H6/c1-3-18-10-5-4-6-12(2)7-8-13(9-11-18)14(15,16)17;1-2/h7-9,12H,3-6,10-11H2,1-2H3;1-2H3/b8-7-,13-9+;
InChIKeyMDTMQMHNGIOLBZ-CZXYQAPFSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene?
The IUPAC name of ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene (CID 143232061) is ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene.
What is the SMILES notation for ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene?
The canonical SMILES for ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene is CC.CCN1C/C=C(C(F)(F)F)\C=C/C(C)CCCC1.
What is the InChIKey of ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene?
The InChIKey is MDTMQMHNGIOLBZ-CZXYQAPFSA-N. The full InChI is InChI=1S/C14H22F3N.C2H6/c1-3-18-10-5-4-6-12(2)7-8-13(9-11-18)14(15,16)17;1-2/h7-9,12H,3-6,10-11H2,1-2H3;1-2H3/b8-7-,13-9+;.
What are the key properties of ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene?
ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene has a molecular weight of 291.40 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-1-ethyl-7-methyl-4-(trifluoromethyl)-1-azacycloundeca-3,5-diene is sourced from PubChem (CID 143232061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).