1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene

C11H11BrF3NO5 — CID 106705226

IUPAC1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCOCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-19-9-2-7(4-12)8(16(17)18)3-10(9)21-6-20-5-11(13,14)15/h2-3H,4-6H2,1H3
InChIKeyXSAYCQQCWXZQRJ-UHFFFAOYSA-N
MW374.11 g/mol
LogP3.41
Rot. Bonds7

About 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene

1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene (PubChem CID 106705226) has the molecular formula C11H11BrF3NO5 and a molecular weight of 374.11 g/mol. Its IUPAC name is 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
PubChem CID106705226
Molecular FormulaC11H11BrF3NO5
Molecular Weight374.11 g/mol
Exact Mass372.98
IUPAC Name1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCOCC(F)(F)F
InChIInChI=1S/C11H11BrF3NO5/c1-19-9-2-7(4-12)8(16(17)18)3-10(9)21-6-20-5-11(13,14)15/h2-3H,4-6H2,1H3
InChIKeyXSAYCQQCWXZQRJ-UHFFFAOYSA-N
XLogP3.41
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
CID 43311798
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
CID 119122243
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanol
CID 106705191
1,2-dimethyl-4-nitro-5-(2,2,2-trifluoroethoxymethyl)benzene
CID 155581608
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene (CID 106705226) is 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene is COc1cc(CBr)c([N+](=O)[O-])cc1OCOCC(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
The InChIKey is XSAYCQQCWXZQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO5/c1-19-9-2-7(4-12)8(16(17)18)3-10(9)21-6-20-5-11(13,14)15/h2-3H,4-6H2,1H3.
What are the key properties of 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene?
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene has a molecular weight of 374.11 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene is sourced from PubChem (CID 106705226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).