1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene

C14H10BrClFNO3 — CID 114417123

IUPAC1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(Oc2cc(Br)ccc2CCl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrClFNO3/c1-8-4-14(11(17)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-16/h2-6H,7H2,1H3
InChIKeySOXZHZSUMLJLCX-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.34
Rot. Bonds4

About 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene

1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene (PubChem CID 114417123) has the molecular formula C14H10BrClFNO3 and a molecular weight of 374.59 g/mol. Its IUPAC name is 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
PubChem CID114417123
Molecular FormulaC14H10BrClFNO3
Molecular Weight374.59 g/mol
Exact Mass372.95
IUPAC Name1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(Oc2cc(Br)ccc2CCl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrClFNO3/c1-8-4-14(11(17)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-16/h2-6H,7H2,1H3
InChIKeySOXZHZSUMLJLCX-UHFFFAOYSA-N
XLogP5.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.34
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

[4-bromo-2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417321
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
1-[5-bromo-2-(bromomethyl)phenoxy]-2,5-difluoro-4-nitrobenzene
CID 107088500
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1-bromo-2-[5-bromo-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 103010930
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
[2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]methanamine
CID 114417401
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
CID 63568400
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene?
The IUPAC name of 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene (CID 114417123) is 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene.
What is the SMILES notation for 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene?
The canonical SMILES for 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene is Cc1cc(Oc2cc(Br)ccc2CCl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene?
The InChIKey is SOXZHZSUMLJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNO3/c1-8-4-14(11(17)6-12(8)18(19)20)21-13-5-10(15)3-2-9(13)7-16/h2-6H,7H2,1H3.
What are the key properties of 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene?
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene has a molecular weight of 374.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene is sourced from PubChem (CID 114417123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).