1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene

C8H5ClF4 — CID 21463583

IUPAC1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)ccc1CCl
InChIInChI=1S/C8H5ClF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
InChIKeyOOGWHXAQEMXPLR-UHFFFAOYSA-N
MW212.57 g/mol
LogP3.58
Rot. Bonds1

About 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene

1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene (PubChem CID 21463583) has the molecular formula C8H5ClF4 and a molecular weight of 212.57 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene
PubChem CID21463583
Molecular FormulaC8H5ClF4
Molecular Weight212.57 g/mol
Exact Mass212.00
IUPAC Name1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)ccc1CCl
InChIInChI=1S/C8H5ClF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
InChIKeyOOGWHXAQEMXPLR-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.57
LogP ≤ 53.58
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-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene (CID 21463583) is 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene is Fc1cc(C(F)(F)F)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is OOGWHXAQEMXPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2.
What are the key properties of 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene?
1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 212.57 g/mol, XLogP of 3.58, 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-4-(trifluoromethyl)benzene is sourced from PubChem (CID 21463583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).