1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene

C17H17Cl2F — CID 126760329

IUPAC1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene
SMILESCCC(CC)c1ccc(Cl)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17Cl2F/c1-3-11(4-2)14-7-6-13(18)10-15(14)12-5-8-16(19)17(20)9-12/h5-11H,3-4H2,1-2H3
InChIKeyCDQMYTGERKNJQQ-UHFFFAOYSA-N
MW311.23 g/mol
LogP6.70
Rot. Bonds4

About 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene

1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene (PubChem CID 126760329) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene
PubChem CID126760329
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene
SMILESCCC(CC)c1ccc(Cl)cc1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H17Cl2F/c1-3-11(4-2)14-7-6-13(18)10-15(14)12-5-8-16(19)17(20)9-12/h5-11H,3-4H2,1-2H3
InChIKeyCDQMYTGERKNJQQ-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene?
The IUPAC name of 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene (CID 126760329) is 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene is CCC(CC)c1ccc(Cl)cc1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene?
The InChIKey is CDQMYTGERKNJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-3-11(4-2)14-7-6-13(18)10-15(14)12-5-8-16(19)17(20)9-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene?
1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene has a molecular weight of 311.23 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene is sourced from PubChem (CID 126760329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).