12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C10H11ClF2N3O+ — CID 123818290

IUPAC12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC[N+]12CC(F)(F)CC1COc1cnc(Cl)nc12
InChIInChI=1S/C10H11ClF2N3O/c1-16-5-10(12,13)2-6(16)4-17-7-3-14-9(11)15-8(7)16/h3,6H,2,4-5H2,1H3/q+1
InChIKeyTXEOQKBYYBVNRZ-UHFFFAOYSA-N
MW262.67 g/mol
LogP1.87
Rot. Bonds

About 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 123818290) has the molecular formula C10H11ClF2N3O+ and a molecular weight of 262.67 g/mol. Its IUPAC name is 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID123818290
Molecular FormulaC10H11ClF2N3O+
Molecular Weight262.67 g/mol
Exact Mass262.06
IUPAC Name12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESC[N+]12CC(F)(F)CC1COc1cnc(Cl)nc12
InChIInChI=1S/C10H11ClF2N3O/c1-16-5-10(12,13)2-6(16)4-17-7-3-14-9(11)15-8(7)16/h3,6H,2,4-5H2,1H3/q+1
InChIKeyTXEOQKBYYBVNRZ-UHFFFAOYSA-N
XLogP1.87
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyrimidine
CID 21309645
5-[(1-Methylpyrrolidin-2-yl)methoxy]pyrimidine
CID 21851813
2-Chloro-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118054988
2-Chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246171
2-Chloro-8-methyl-7-(trifluoromethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246179
(6S)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 118246281
2-Chloro-7-(4,4-difluorocyclohexyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246371
2-Chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246375
2-Chloro-8-methyl-7-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246381
2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]
CID 118246394
12-Chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 118246399
12-Chloro-5,5-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 118246470

Frequently Asked Questions

What is the IUPAC name of 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 123818290) is 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is C[N+]12CC(F)(F)CC1COc1cnc(Cl)nc12.
What is the InChIKey of 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is TXEOQKBYYBVNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2N3O/c1-16-5-10(12,13)2-6(16)4-17-7-3-14-9(11)15-8(7)16/h3,6H,2,4-5H2,1H3/q+1.
What are the key properties of 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 262.67 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4,4-difluoro-2-methyl-8-oxa-11,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 123818290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).