1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene

C10H10ClF3 — CID 171016336

IUPAC1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene
SMILESCc1cc(CCl)c(C)c(C(F)(F)F)c1
InChIInChI=1S/C10H10ClF3/c1-6-3-8(5-11)7(2)9(4-6)10(12,13)14/h3-4H,5H2,1-2H3
InChIKeyICNVBIYZZACVBZ-UHFFFAOYSA-N
MW222.64 g/mol
LogP4.06
Rot. Bonds1

About 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene

1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene (PubChem CID 171016336) has the molecular formula C10H10ClF3 and a molecular weight of 222.64 g/mol. Its IUPAC name is 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene
PubChem CID171016336
Molecular FormulaC10H10ClF3
Molecular Weight222.64 g/mol
Exact Mass222.04
IUPAC Name1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene
SMILESCc1cc(CCl)c(C)c(C(F)(F)F)c1
InChIInChI=1S/C10H10ClF3/c1-6-3-8(5-11)7(2)9(4-6)10(12,13)14/h3-4H,5H2,1-2H3
InChIKeyICNVBIYZZACVBZ-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.64
LogP ≤ 54.06
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)-2,5-dimethyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene (CID 171016336) is 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene is Cc1cc(CCl)c(C)c(C(F)(F)F)c1.
What is the InChIKey of 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene?
The InChIKey is ICNVBIYZZACVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3/c1-6-3-8(5-11)7(2)9(4-6)10(12,13)14/h3-4H,5H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene?
1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene has a molecular weight of 222.64 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,5-dimethyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171016336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).