(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

C19H13Cl2F3N3O+ — CID 59294632

IUPAC(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFC(F)(F)c1cc(Cl)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4C23)c(Cl)c1
InChIInChI=1S/C19H13Cl2F3N3O/c20-13-6-11(19(22,23)24)7-14(21)18(13)27-9-26-16(25-27)8-28-15-5-10-3-1-2-4-12(10)17(15)26/h1-4,6-7,9,15,17H,5,8H2/q+1/t15-,17?/m0/s1
InChIKeyITNKTFLVXBZVDW-MYJWUSKBSA-N
MW427.23 g/mol
LogP4.53
Rot. Bonds1

About (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (PubChem CID 59294632) has the molecular formula C19H13Cl2F3N3O+ and a molecular weight of 427.23 g/mol. Its IUPAC name is (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.

Molecular Properties

Compound Name(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
PubChem CID59294632
Molecular FormulaC19H13Cl2F3N3O+
Molecular Weight427.23 g/mol
Exact Mass426.04
IUPAC Name(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
SMILESFC(F)(F)c1cc(Cl)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4C23)c(Cl)c1
InChIInChI=1S/C19H13Cl2F3N3O/c20-13-6-11(19(22,23)24)7-14(21)18(13)27-9-26-16(25-27)8-28-15-5-10-3-1-2-4-12(10)17(15)26/h1-4,6-7,9,15,17H,5,8H2/q+1/t15-,17?/m0/s1
InChIKeyITNKTFLVXBZVDW-MYJWUSKBSA-N
XLogP4.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The IUPAC name of (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene (CID 59294632) is (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene.
What is the SMILES notation for (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The canonical SMILES for (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is FC(F)(F)c1cc(Cl)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4C23)c(Cl)c1.
What is the InChIKey of (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
The InChIKey is ITNKTFLVXBZVDW-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H13Cl2F3N3O/c20-13-6-11(19(22,23)24)7-14(21)18(13)27-9-26-16(25-27)8-28-15-5-10-3-1-2-4-12(10)17(15)26/h1-4,6-7,9,15,17H,5,8H2/q+1/t15-,17?/m0/s1.
What are the key properties of (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene?
(9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene has a molecular weight of 427.23 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene is sourced from PubChem (CID 59294632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).