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

C13H18ClFN2 — CID 143833602

IUPAC(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
SMILESC=C1/C=C(Cl)\C(F)=C/N(C)CC12CCNCC2
InChIInChI=1S/C13H18ClFN2/c1-10-7-11(14)12(15)8-17(2)9-13(10)3-5-16-6-4-13/h7-8,16H,1,3-6,9H2,2H3/b11-7+,12-8+
InChIKeyCKJCOUARIVAANI-MKICQXMISA-N
MW256.75 g/mol
LogP2.79
Rot. Bonds

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

(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene (PubChem CID 143833602) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene.

Molecular Properties

Compound Name(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
PubChem CID143833602
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
SMILESC=C1/C=C(Cl)\C(F)=C/N(C)CC12CCNCC2
InChIInChI=1S/C13H18ClFN2/c1-10-7-11(14)12(15)8-17(2)9-13(10)3-5-16-6-4-13/h7-8,16H,1,3-6,9H2,2H3/b11-7+,12-8+
InChIKeyCKJCOUARIVAANI-MKICQXMISA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-6-methylcyclohexa-1,3-dien-1-yl)-N-[[1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]ethenamine
CID 142385549
4-[(2Z,4E)-3-chloro-4-fluorohepta-2,4,6-trien-2-yl]piperidine
CID 144954918
(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene
CID 143833457
4-[5-Chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
CID 123892733
4-(2-Chlorocyclohepta-1,3,6-trien-1-yl)-4-methylpiperidine
CID 143517204
(9E,11E)-11-chloro-10-fluoro-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane
CID 143833456
(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene;ethane
CID 143833601
4-[(2Z,4E)-5-chloro-3-(2-methylbutan-2-yl)hexa-2,4-dien-2-yl]-4-methylpiperidine
CID 144565543

Frequently Asked Questions

What is the IUPAC name of (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
The IUPAC name of (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene (CID 143833602) is (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene.
What is the SMILES notation for (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
The canonical SMILES for (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene is C=C1/C=C(Cl)\C(F)=C/N(C)CC12CCNCC2.
What is the InChIKey of (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
The InChIKey is CKJCOUARIVAANI-MKICQXMISA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-10-7-11(14)12(15)8-17(2)9-13(10)3-5-16-6-4-13/h7-8,16H,1,3-6,9H2,2H3/b11-7+,12-8+.
What are the key properties of (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene?
(9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene has a molecular weight of 256.75 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-11-chloro-10-fluoro-8-methyl-13-methylidene-3,8-diazaspiro[5.7]trideca-9,11-diene is sourced from PubChem (CID 143833602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).