6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine

C15H10BrClF2N2O2 — CID 139915474

IUPAC6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILES[O-][n+]1ccccc1C1=NC(CF)(CF)Oc2cc(Cl)c(Br)cc21
InChIInChI=1S/C15H10BrClF2N2O2/c16-10-5-9-13(6-11(10)17)23-15(7-18,8-19)20-14(9)12-3-1-2-4-21(12)22/h1-6H,7-8H2
InChIKeyCRSCSSDCSNZTEQ-UHFFFAOYSA-N
MW403.61 g/mol
LogP3.60
Rot. Bonds3

About 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine

6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (PubChem CID 139915474) has the molecular formula C15H10BrClF2N2O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
PubChem CID139915474
Molecular FormulaC15H10BrClF2N2O2
Molecular Weight403.61 g/mol
Exact Mass401.96
IUPAC Name6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine
SMILES[O-][n+]1ccccc1C1=NC(CF)(CF)Oc2cc(Cl)c(Br)cc21
InChIInChI=1S/C15H10BrClF2N2O2/c16-10-5-9-13(6-11(10)17)23-15(7-18,8-19)20-14(9)12-3-1-2-4-21(12)22/h1-6H,7-8H2
InChIKeyCRSCSSDCSNZTEQ-UHFFFAOYSA-N
XLogP3.60
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The IUPAC name of 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine (CID 139915474) is 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The canonical SMILES for 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is [O-][n+]1ccccc1C1=NC(CF)(CF)Oc2cc(Cl)c(Br)cc21.
What is the InChIKey of 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
The InChIKey is CRSCSSDCSNZTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClF2N2O2/c16-10-5-9-13(6-11(10)17)23-15(7-18,8-19)20-14(9)12-3-1-2-4-21(12)22/h1-6H,7-8H2.
What are the key properties of 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine?
6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine has a molecular weight of 403.61 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-chloro-2,2-bis(fluoromethyl)-4-(1-oxidopyridin-1-ium-2-yl)-1,3-benzoxazine is sourced from PubChem (CID 139915474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).