1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene

C13H8Cl2F2O — CID 114847104

IUPAC1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C13H8Cl2F2O/c14-7-8-3-9(15)1-2-13(8)18-12-5-10(16)4-11(17)6-12/h1-6H,7H2
InChIKeyBMWRDAGXIPVOFM-UHFFFAOYSA-N
MW289.11 g/mol
LogP5.15
Rot. Bonds3

About 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene

1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene (PubChem CID 114847104) has the molecular formula C13H8Cl2F2O and a molecular weight of 289.11 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene
PubChem CID114847104
Molecular FormulaC13H8Cl2F2O
Molecular Weight289.11 g/mol
Exact Mass287.99
IUPAC Name1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene
SMILESFc1cc(F)cc(Oc2ccc(Cl)cc2CCl)c1
InChIInChI=1S/C13H8Cl2F2O/c14-7-8-3-9(15)1-2-13(8)18-12-5-10(16)4-11(17)6-12/h1-6H,7H2
InChIKeyBMWRDAGXIPVOFM-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.11
LogP ≤ 55.15
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-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972
4-chloro-1-(chloromethyl)-2-(4-fluorophenoxy)benzene
CID 114846971
2-[2-(3-bromo-5-fluorophenoxy)-5-chlorophenyl]ethanamine
CID 114863369
4-chloro-2-(chloromethyl)-1-(4-methylsulfonylphenoxy)benzene
CID 114847043
N-[[2-(3-bromo-5-fluorophenoxy)-5-chlorophenyl]methyl]propan-2-amine
CID 114857581
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
N-[[5-chloro-2-(4-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 114855675
[5-chloro-2-(3,4-difluorophenoxy)phenyl]methanamine
CID 62493344
2,4-dibromo-1-[4-chloro-2-(chloromethyl)phenoxy]benzene
CID 114847129
1-[2-(bromomethyl)-4-fluorophenoxy]-3,5-dichlorobenzene
CID 107087809
3-[4-chloro-2-(chloromethyl)phenoxy]quinoline
CID 107387584

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene (CID 114847104) is 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene is Fc1cc(F)cc(Oc2ccc(Cl)cc2CCl)c1.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene?
The InChIKey is BMWRDAGXIPVOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2O/c14-7-8-3-9(15)1-2-13(8)18-12-5-10(16)4-11(17)6-12/h1-6H,7H2.
What are the key properties of 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene?
1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene has a molecular weight of 289.11 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)phenoxy]-3,5-difluorobenzene is sourced from PubChem (CID 114847104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).