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

C8H5ClF4O — CID 130937502

IUPAC1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
SMILESFc1ccc(CCl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF4O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2
InChIKeyHLRGDDBMZKDAQC-UHFFFAOYSA-N
MW228.57 g/mol
LogP3.46
Rot. Bonds2

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

1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene (PubChem CID 130937502) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
PubChem CID130937502
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
SMILESFc1ccc(CCl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H5ClF4O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2
InChIKeyHLRGDDBMZKDAQC-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.57
LogP ≤ 53.46
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

4-fluoro-1-(fluoromethyl)-2-(trifluoromethoxy)benzene
CID 130950946
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118850748
2-chloro-4-(chloromethyl)-5-(trifluoromethoxy)aniline
CID 131323958
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
2-(chloromethyl)-4-ethyl-1-(trifluoromethoxy)benzene
CID 170998699
4-fluoro-2-methoxy-1-(trifluoromethoxy)benzene
CID 131171208
3-(chloromethyl)-4-fluoro-5-(trifluoromethoxy)aniline
CID 131611979
5-(chloromethyl)-2-methyl-4-(trifluoromethoxy)pyridine
CID 130093298
1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene (CID 130937502) is 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene is Fc1ccc(CCl)c(OC(F)(F)F)c1.
What is the InChIKey of 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene?
The InChIKey is HLRGDDBMZKDAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c9-4-5-1-2-6(10)3-7(5)14-8(11,12)13/h1-3H,4H2.
What are the key properties of 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene?
1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene has a molecular weight of 228.57 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 130937502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).