1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene

C9H10ClF — CID 130925257

IUPAC1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene
SMILESCc1cc(C)c(F)c(CCl)c1
InChIInChI=1S/C9H10ClF/c1-6-3-7(2)9(11)8(4-6)5-10/h3-4H,5H2,1-2H3
InChIKeyMXYFBYSSHUTUAA-UHFFFAOYSA-N
MW172.63 g/mol
LogP3.18
Rot. Bonds1

About 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene

1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene (PubChem CID 130925257) has the molecular formula C9H10ClF and a molecular weight of 172.63 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene
PubChem CID130925257
Molecular FormulaC9H10ClF
Molecular Weight172.63 g/mol
Exact Mass172.05
IUPAC Name1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene
SMILESCc1cc(C)c(F)c(CCl)c1
InChIInChI=1S/C9H10ClF/c1-6-3-7(2)9(11)8(4-6)5-10/h3-4H,5H2,1-2H3
InChIKeyMXYFBYSSHUTUAA-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.63
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene (CID 130925257) is 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene is Cc1cc(C)c(F)c(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene?
The InChIKey is MXYFBYSSHUTUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF/c1-6-3-7(2)9(11)8(4-6)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene?
1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene has a molecular weight of 172.63 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-fluoro-3,5-dimethylbenzene is sourced from PubChem (CID 130925257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).