(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane

C14H22ClFN2 — CID 143833456

IUPAC(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane
SMILESC=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2.CC
InChIInChI=1S/C12H16ClFN2.C2H6/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12;1-2/h6-7,15-16H,1-5,8H2;1-2H3/b10-6+,11-7+;
InChIKeyXJCKAWGDLNUVOE-MODGIHDZSA-N
MW272.79 g/mol
LogP3.48
Rot. Bonds

About (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane

(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane (PubChem CID 143833456) has the molecular formula C14H22ClFN2 and a molecular weight of 272.79 g/mol. Its IUPAC name is (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane.

Molecular Properties

Compound Name(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane
PubChem CID143833456
Molecular FormulaC14H22ClFN2
Molecular Weight272.79 g/mol
Exact Mass272.15
IUPAC Name(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane
SMILESC=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2.CC
InChIInChI=1S/C12H16ClFN2.C2H6/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12;1-2/h6-7,15-16H,1-5,8H2;1-2H3/b10-6+,11-7+;
InChIKeyXJCKAWGDLNUVOE-MODGIHDZSA-N
XLogP3.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane?
The IUPAC name of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane (CID 143833456) is (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane.
What is the SMILES notation for (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane?
The canonical SMILES for (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane is C=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2.CC.
What is the InChIKey of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane?
The InChIKey is XJCKAWGDLNUVOE-MODGIHDZSA-N. The full InChI is InChI=1S/C12H16ClFN2.C2H6/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12;1-2/h6-7,15-16H,1-5,8H2;1-2H3/b10-6+,11-7+;.
What are the key properties of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane?
(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane has a molecular weight of 272.79 g/mol, XLogP of 3.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane is sourced from PubChem (CID 143833456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).