2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene

C14H10BrClFNO3 — CID 107691546

IUPAC2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(CBr)cc1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyJRVMDXITHNSHQV-UHFFFAOYSA-N
MW374.59 g/mol
LogP4.86
Rot. Bonds5

About 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene

2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene (PubChem CID 107691546) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
PubChem CID107691546
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1ccc(CBr)cc1F
InChIInChI=1S/C14H10BrClFNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2
InChIKeyJRVMDXITHNSHQV-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'}

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Related Compounds

1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 63746153
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene?
The IUPAC name of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene (CID 107691546) is 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene?
The canonical SMILES for 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1COc1ccc(CBr)cc1F.
What is the InChIKey of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene?
The InChIKey is JRVMDXITHNSHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c15-7-9-4-5-14(12(17)6-9)21-8-10-11(16)2-1-3-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene?
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-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 2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene is sourced from PubChem (CID 107691546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).