4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene

C17H12BrF6NO3 — CID 139606345

IUPAC4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H12BrF6NO3/c1-7-4-12(25(26)27)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,1-3H3
InChIKeyVFWNEBFAPLCVDC-UHFFFAOYSA-N
MW472.18 g/mol
LogP6.69
Rot. Bonds3

About 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene

4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene (PubChem CID 139606345) has the molecular formula C17H12BrF6NO3 and a molecular weight of 472.18 g/mol. Its IUPAC name is 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene
PubChem CID139606345
Molecular FormulaC17H12BrF6NO3
Molecular Weight472.18 g/mol
Exact Mass470.99
IUPAC Name4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene
SMILESCOc1c(C)cc([N+](=O)[O-])c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H12BrF6NO3/c1-7-4-12(25(26)27)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,1-3H3
InChIKeyVFWNEBFAPLCVDC-UHFFFAOYSA-N
XLogP6.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.18
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The IUPAC name of 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene (CID 139606345) is 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene.
What is the SMILES notation for 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The canonical SMILES for 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene is COc1c(C)cc([N+](=O)[O-])c(-c2c(Br)cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The InChIKey is VFWNEBFAPLCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF6NO3/c1-7-4-12(25(26)27)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(6-11(14)18)16(19,20)21/h4-6H,1-3H3.
What are the key properties of 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene?
4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene has a molecular weight of 472.18 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4,6-bis(trifluoromethyl)phenyl]-2-methoxy-1,3-dimethyl-5-nitrobenzene is sourced from PubChem (CID 139606345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).