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

C17H12BrF6NO3 — CID 139606346

IUPAC1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
SMILESCOc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H12BrF6NO3/c1-7-4-11(18)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(16(19,20)21)6-12(14)25(26)27/h4-6H,1-3H3
InChIKeyNTZMOWAVRQRFBW-UHFFFAOYSA-N
MW472.18 g/mol
LogP6.69
Rot. Bonds3

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

1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene (PubChem CID 139606346) has the molecular formula C17H12BrF6NO3 and a molecular weight of 472.18 g/mol. Its IUPAC name is 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
PubChem CID139606346
Molecular FormulaC17H12BrF6NO3
Molecular Weight472.18 g/mol
Exact Mass470.99
IUPAC Name1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene
SMILESCOc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C
InChIInChI=1S/C17H12BrF6NO3/c1-7-4-11(18)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(16(19,20)21)6-12(14)25(26)27/h4-6H,1-3H3
InChIKeyNTZMOWAVRQRFBW-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 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene (CID 139606346) is 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene is COc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C(F)(F)F)cc2C(F)(F)F)c1C.
What is the InChIKey of 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
The InChIKey is NTZMOWAVRQRFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF6NO3/c1-7-4-11(18)13(8(2)15(7)28-3)14-10(17(22,23)24)5-9(16(19,20)21)6-12(14)25(26)27/h4-6H,1-3H3.
What are the key properties of 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene?
1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene 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 1-bromo-4-methoxy-3,5-dimethyl-2-[2-nitro-4,6-bis(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 139606346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).