1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene

C8H7Cl2FO — CID 167728984

IUPAC1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene
SMILESCOc1ccc(Cl)c(CCl)c1F
InChIInChI=1S/C8H7Cl2FO/c1-12-7-3-2-6(10)5(4-9)8(7)11/h2-3H,4H2,1H3
InChIKeyXNQMFRMKWYQWQU-UHFFFAOYSA-N
MW209.05 g/mol
LogP3.23
Rot. Bonds2

About 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene

1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene (PubChem CID 167728984) has the molecular formula C8H7Cl2FO and a molecular weight of 209.05 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene
PubChem CID167728984
Molecular FormulaC8H7Cl2FO
Molecular Weight209.05 g/mol
Exact Mass207.99
IUPAC Name1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene
SMILESCOc1ccc(Cl)c(CCl)c1F
InChIInChI=1S/C8H7Cl2FO/c1-12-7-3-2-6(10)5(4-9)8(7)11/h2-3H,4H2,1H3
InChIKeyXNQMFRMKWYQWQU-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-4-methoxy-2-methylbenzene
CID 458156
3-Methoxybenzyl chloride
CID 69994
4-Chloro-3,5-dimethylanisole
CID 598497
4-Chloro-3-(trifluoromethyl)anisole
CID 2773853
3-Chloro-2-fluoro-5-(trifluoromethyl)anisole
CID 2773741
1-Chloro-4-(difluoromethoxy)-2-ethylbenzene
CID 2119406
1-Chloro-2-ethynyl-4-methoxybenzene
CID 63034201
2-Chloro-4-fluoro-3-methoxy-1-methylbenzene
CID 2773658
6-Chloro-2-fluoro-3-methoxybenzyl bromide
CID 3817232
(6-Chloro-2-fluoro-3-methoxyphenyl)methanol
CID 3863467
2-(Bromomethyl)-1-chloro-4-methoxybenzene
CID 12484533
1-Chloro-2-(chloromethyl)-3-methoxybenzene
CID 13058270

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene (CID 167728984) is 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene is COc1ccc(Cl)c(CCl)c1F.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene?
The InChIKey is XNQMFRMKWYQWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2FO/c1-12-7-3-2-6(10)5(4-9)8(7)11/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene?
1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene has a molecular weight of 209.05 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-3-fluoro-4-methoxybenzene is sourced from PubChem (CID 167728984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).