4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene

C14H10BrClFNO3 — CID 114850357

IUPAC4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-1-4-13(18(19)20)14(5-9)21-8-10-2-3-11(16)6-12(10)17/h1-6H,7-8H2
InChIKeySAEPMMGWEGPTQV-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.86
Rot. Bonds5

About 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene

4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene (PubChem CID 114850357) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
PubChem CID114850357
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-1-4-13(18(19)20)14(5-9)21-8-10-2-3-11(16)6-12(10)17/h1-6H,7-8H2
InChIKeySAEPMMGWEGPTQV-UHFFFAOYSA-N
XLogP4.86
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-chloro-2-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 114850111
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
4-[(4-chloro-2-fluorophenyl)methoxy]-3-nitrobenzaldehyde
CID 114849387
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene?
The IUPAC name of 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene (CID 114850357) is 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene.
What is the SMILES notation for 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene?
The canonical SMILES for 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene is O=[N+]([O-])c1ccc(CBr)cc1OCc1ccc(Cl)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene?
The InChIKey is SAEPMMGWEGPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c15-7-9-1-4-13(18(19)20)14(5-9)21-8-10-2-3-11(16)6-12(10)17/h1-6H,7-8H2.
What are the key properties of 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene?
4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene has a molecular weight of 374.59 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-[(4-chloro-2-fluorophenyl)methoxy]-1-nitrobenzene is sourced from PubChem (CID 114850357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).