1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene

C15H13ClFNO3 — CID 115956495

IUPAC1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene
SMILESCc1cccc(CCl)c1OCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClFNO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-7-13(17)5-6-14(12)18(19)20/h2-7H,8-9H2,1H3
InChIKeyFMFQKQIMZUQJSI-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.36
Rot. Bonds5

About 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene

1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene (PubChem CID 115956495) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene
PubChem CID115956495
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene
SMILESCc1cccc(CCl)c1OCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClFNO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-7-13(17)5-6-14(12)18(19)20/h2-7H,8-9H2,1H3
InChIKeyFMFQKQIMZUQJSI-UHFFFAOYSA-N
XLogP4.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.36
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

2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 115956803
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2-bromo-1-[(5-fluoro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 43443648
[2-[(3-fluoro-4-nitrophenyl)methoxy]-3-methylphenyl]methanamine
CID 115951857
2-bromo-1-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzene
CID 112613290
4-fluoro-2-[(2-iodophenoxy)methyl]-1-nitrobenzene
CID 47230967
2-[2-[(5-fluoro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 60905408
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
2-(bromomethyl)-1-chloro-3-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 114320904
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene?
The IUPAC name of 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene (CID 115956495) is 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene is Cc1cccc(CCl)c1OCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene?
The InChIKey is FMFQKQIMZUQJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-10-3-2-4-11(8-16)15(10)21-9-12-7-13(17)5-6-14(12)18(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene?
1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene has a molecular weight of 309.72 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-[(5-fluoro-2-nitrophenyl)methoxy]-3-methylbenzene is sourced from PubChem (CID 115956495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).