1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol

C28H19BrCl2F6N2O6 — CID 162208329

IUPAC1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cccc(CBr)c1.O=[N+]([O-])c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3NO3.C7H6BrNO2.C7H4ClF3O/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)19(20)21;8-5-6-2-1-3-7(4-6)9(10)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-7H,8H2;1-4H,5H2;1-3,12H
InChIKeyZSMPTIGUWYKDFF-UHFFFAOYSA-N
MW744.27 g/mol
LogP10.40
Rot. Bonds6

About 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol

1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol (PubChem CID 162208329) has the molecular formula C28H19BrCl2F6N2O6 and a molecular weight of 744.27 g/mol. Its IUPAC name is 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol
PubChem CID162208329
Molecular FormulaC28H19BrCl2F6N2O6
Molecular Weight744.27 g/mol
Exact Mass741.97
IUPAC Name1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol
SMILESO=[N+]([O-])c1cccc(CBr)c1.O=[N+]([O-])c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H9ClF3NO3.C7H6BrNO2.C7H4ClF3O/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)19(20)21;8-5-6-2-1-3-7(4-6)9(10)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-7H,8H2;1-4H,5H2;1-3,12H
InChIKeyZSMPTIGUWYKDFF-UHFFFAOYSA-N
XLogP10.40
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.27
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol?
The IUPAC name of 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol (CID 162208329) is 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol.
What is the SMILES notation for 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol?
The canonical SMILES for 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol is O=[N+]([O-])c1cccc(CBr)c1.O=[N+]([O-])c1cccc(COc2ccc(C(F)(F)F)cc2Cl)c1.Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol?
The InChIKey is ZSMPTIGUWYKDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO3.C7H6BrNO2.C7H4ClF3O/c15-12-7-10(14(16,17)18)4-5-13(12)22-8-9-2-1-3-11(6-9)19(20)21;8-5-6-2-1-3-7(4-6)9(10)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-7H,8H2;1-4H,5H2;1-3,12H.
What are the key properties of 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol?
1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol has a molecular weight of 744.27 g/mol, XLogP of 10.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol is sourced from PubChem (CID 162208329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).