1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene

C24H31Cl2FO — CID 18004210

IUPAC1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene
SMILESCC(C)CCCC(C)CCOc1cccc(-c2cc(CCl)c(F)cc2CCl)c1
InChIInChI=1S/C24H31Cl2FO/c1-17(2)6-4-7-18(3)10-11-28-22-9-5-8-19(12-22)23-13-21(16-26)24(27)14-20(23)15-25/h5,8-9,12-14,17-18H,4,6-7,10-11,15-16H2,1-3H3
InChIKeyGCWBEUJRKUUANF-UHFFFAOYSA-N
MW425.42 g/mol
LogP8.20
Rot. Bonds11

About 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene

1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene (PubChem CID 18004210) has the molecular formula C24H31Cl2FO and a molecular weight of 425.42 g/mol. Its IUPAC name is 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene.

Molecular Properties

Compound Name1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene
PubChem CID18004210
Molecular FormulaC24H31Cl2FO
Molecular Weight425.42 g/mol
Exact Mass424.17
IUPAC Name1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene
SMILESCC(C)CCCC(C)CCOc1cccc(-c2cc(CCl)c(F)cc2CCl)c1
InChIInChI=1S/C24H31Cl2FO/c1-17(2)6-4-7-18(3)10-11-28-22-9-5-8-19(12-22)23-13-21(16-26)24(27)14-20(23)15-25/h5,8-9,12-14,17-18H,4,6-7,10-11,15-16H2,1-3H3
InChIKeyGCWBEUJRKUUANF-UHFFFAOYSA-N
XLogP8.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene?
The IUPAC name of 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene (CID 18004210) is 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene.
What is the SMILES notation for 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene?
The canonical SMILES for 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene is CC(C)CCCC(C)CCOc1cccc(-c2cc(CCl)c(F)cc2CCl)c1.
What is the InChIKey of 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene?
The InChIKey is GCWBEUJRKUUANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2FO/c1-17(2)6-4-7-18(3)10-11-28-22-9-5-8-19(12-22)23-13-21(16-26)24(27)14-20(23)15-25/h5,8-9,12-14,17-18H,4,6-7,10-11,15-16H2,1-3H3.
What are the key properties of 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene?
1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene has a molecular weight of 425.42 g/mol, XLogP of 8.20, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(chloromethyl)-2-[3-(3,7-dimethyloctoxy)phenyl]-5-fluorobenzene is sourced from PubChem (CID 18004210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).