(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane

C16H21F3N2 — CID 155002030

IUPAC(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane
SMILESC=C(C)N1C(=C)/C(=C\C=C(/C)CC(F)(F)F)N2CCC1C2
InChIInChI=1S/C16H21F3N2/c1-11(2)21-13(4)15(20-8-7-14(21)10-20)6-5-12(3)9-16(17,18)19/h5-6,14H,1,4,7-10H2,2-3H3/b12-5+,15-6+
InChIKeyKDQFRCQTHKOGNO-WXCNVJDQSA-N
MW298.35 g/mol
LogP4.21
Rot. Bonds3

About (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane

(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane (PubChem CID 155002030) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane
PubChem CID155002030
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane
SMILESC=C(C)N1C(=C)/C(=C\C=C(/C)CC(F)(F)F)N2CCC1C2
InChIInChI=1S/C16H21F3N2/c1-11(2)21-13(4)15(20-8-7-14(21)10-20)6-5-12(3)9-16(17,18)19/h5-6,14H,1,4,7-10H2,2-3H3/b12-5+,15-6+
InChIKeyKDQFRCQTHKOGNO-WXCNVJDQSA-N
XLogP4.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane?
The IUPAC name of (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane (CID 155002030) is (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane?
The canonical SMILES for (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane is C=C(C)N1C(=C)/C(=C\C=C(/C)CC(F)(F)F)N2CCC1C2.
What is the InChIKey of (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane?
The InChIKey is KDQFRCQTHKOGNO-WXCNVJDQSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-11(2)21-13(4)15(20-8-7-14(21)10-20)6-5-12(3)9-16(17,18)19/h5-6,14H,1,4,7-10H2,2-3H3/b12-5+,15-6+.
What are the key properties of (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane?
(2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane has a molecular weight of 298.35 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methylidene-4-prop-1-en-2-yl-2-[(E)-5,5,5-trifluoro-3-methylpent-2-enylidene]-1,4-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 155002030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).