1,2-ditert-butyl-4-chloro-5-fluorobenzene

C14H20ClF — CID 130260554

IUPAC1,2-ditert-butyl-4-chloro-5-fluorobenzene
SMILESCC(C)(C)c1cc(F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H20ClF/c1-13(2,3)9-7-11(15)12(16)8-10(9)14(4,5)6/h7-8H,1-6H3
InChIKeyDEFOKHYGQNPRNP-UHFFFAOYSA-N
MW242.76 g/mol
LogP5.07
Rot. Bonds

About 1,2-ditert-butyl-4-chloro-5-fluorobenzene

1,2-ditert-butyl-4-chloro-5-fluorobenzene (PubChem CID 130260554) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 1,2-ditert-butyl-4-chloro-5-fluorobenzene.

Molecular Properties

Compound Name1,2-ditert-butyl-4-chloro-5-fluorobenzene
PubChem CID130260554
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name1,2-ditert-butyl-4-chloro-5-fluorobenzene
SMILESCC(C)(C)c1cc(F)c(Cl)cc1C(C)(C)C
InChIInChI=1S/C14H20ClF/c1-13(2,3)9-7-11(15)12(16)8-10(9)14(4,5)6/h7-8H,1-6H3
InChIKeyDEFOKHYGQNPRNP-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-4-chloro-5-fluorobenzene?
The IUPAC name of 1,2-ditert-butyl-4-chloro-5-fluorobenzene (CID 130260554) is 1,2-ditert-butyl-4-chloro-5-fluorobenzene.
What is the SMILES notation for 1,2-ditert-butyl-4-chloro-5-fluorobenzene?
The canonical SMILES for 1,2-ditert-butyl-4-chloro-5-fluorobenzene is CC(C)(C)c1cc(F)c(Cl)cc1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-4-chloro-5-fluorobenzene?
The InChIKey is DEFOKHYGQNPRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-13(2,3)9-7-11(15)12(16)8-10(9)14(4,5)6/h7-8H,1-6H3.
What are the key properties of 1,2-ditert-butyl-4-chloro-5-fluorobenzene?
1,2-ditert-butyl-4-chloro-5-fluorobenzene has a molecular weight of 242.76 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-4-chloro-5-fluorobenzene is sourced from PubChem (CID 130260554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).