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

C12H16ClFN2 — CID 143833457

IUPAC(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
SMILESC=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2
InChIInChI=1S/C12H16ClFN2/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12/h6-7,15-16H,1-5,8H2/b10-6+,11-7+
InChIKeyKCFTXZVJWWVCCE-JMQWPVDRSA-N
MW242.72 g/mol
LogP2.45
Rot. Bonds

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

(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene (PubChem CID 143833457) has the molecular formula C12H16ClFN2 and a molecular weight of 242.72 g/mol. Its IUPAC name is (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene.

Molecular Properties

Compound Name(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
PubChem CID143833457
Molecular FormulaC12H16ClFN2
Molecular Weight242.72 g/mol
Exact Mass242.10
IUPAC Name(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
SMILESC=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2
InChIInChI=1S/C12H16ClFN2/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12/h6-7,15-16H,1-5,8H2/b10-6+,11-7+
InChIKeyKCFTXZVJWWVCCE-JMQWPVDRSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.72
LogP ≤ 52.45
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?
The IUPAC name of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene (CID 143833457) is (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene.
What is the SMILES notation for (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
The canonical SMILES for (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene is C=C1/C=C(Cl)\C(F)=C/NCC12CCNCC2.
What is the InChIKey of (9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
The InChIKey is KCFTXZVJWWVCCE-JMQWPVDRSA-N. The full InChI is InChI=1S/C12H16ClFN2/c1-9-6-10(13)11(14)7-16-8-12(9)2-4-15-5-3-12/h6-7,15-16H,1-5,8H2/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?
(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene has a molecular weight of 242.72 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 143833457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).