1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene

C14H9ClF4O — CID 118850748

IUPAC1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(-c2ccccc2OC(F)(F)F)ccc1CCl
InChIInChI=1S/C14H9ClF4O/c15-8-10-6-5-9(7-12(10)16)11-3-1-2-4-13(11)20-14(17,18)19/h1-7H,8H2
InChIKeyXZRRBIJCDFYTSN-UHFFFAOYSA-N
MW304.67 g/mol
LogP5.13
Rot. Bonds3

About 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene

1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene (PubChem CID 118850748) has the molecular formula C14H9ClF4O and a molecular weight of 304.67 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene
PubChem CID118850748
Molecular FormulaC14H9ClF4O
Molecular Weight304.67 g/mol
Exact Mass304.03
IUPAC Name1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene
SMILESFc1cc(-c2ccccc2OC(F)(F)F)ccc1CCl
InChIInChI=1S/C14H9ClF4O/c15-8-10-6-5-9(7-12(10)16)11-3-1-2-4-13(11)20-14(17,18)19/h1-7H,8H2
InChIKeyXZRRBIJCDFYTSN-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.67
LogP ≤ 55.13
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

2-fluoro-1-(trifluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]benzene
CID 118811736
1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 134628099
[2-(difluoromethoxy)-4-[2-(trifluoromethoxy)phenyl]phenyl]methanol
CID 171382948
4-(chloromethyl)-2-fluoro-1-[2-(trifluoromethoxy)phenyl]benzene
CID 134628055
1-fluoro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 46313769
1-(chloromethyl)-4-fluoro-2-(trifluoromethoxy)benzene
CID 130937502
1-bromo-4-[2-(trifluoromethoxy)phenyl]benzene
CID 123878641
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
1-chloro-2-methyl-4-[2-(trifluoromethoxy)phenyl]benzene
CID 134627988
[2-methyl-5-[2-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 155804267
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene (CID 118850748) is 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene is Fc1cc(-c2ccccc2OC(F)(F)F)ccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene?
The InChIKey is XZRRBIJCDFYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4O/c15-8-10-6-5-9(7-12(10)16)11-3-1-2-4-13(11)20-14(17,18)19/h1-7H,8H2.
What are the key properties of 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene?
1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene has a molecular weight of 304.67 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-fluoro-4-[2-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 118850748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).