1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene

C20H26ClF — CID 161456996

IUPAC1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene
SMILESCC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1Cl
InChIInChI=1S/C10H13Cl.C10H13F/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-7H,1-3H3
InChIKeyWBGZOXPEYPXPPM-UHFFFAOYSA-N
MW320.88 g/mol
LogP6.76
Rot. Bonds

About 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene

1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene (PubChem CID 161456996) has the molecular formula C20H26ClF and a molecular weight of 320.88 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene
PubChem CID161456996
Molecular FormulaC20H26ClF
Molecular Weight320.88 g/mol
Exact Mass320.17
IUPAC Name1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene
SMILESCC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1Cl
InChIInChI=1S/C10H13Cl.C10H13F/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-7H,1-3H3
InChIKeyWBGZOXPEYPXPPM-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.88
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene?
The IUPAC name of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene (CID 161456996) is 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene?
The canonical SMILES for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene is CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccccc1Cl.
What is the InChIKey of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene?
The InChIKey is WBGZOXPEYPXPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H13F/c1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-4-6-9(11)7-5-8/h2*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene?
1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene has a molecular weight of 320.88 g/mol, XLogP of 6.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chlorobenzene;1-tert-butyl-4-fluorobenzene is sourced from PubChem (CID 161456996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).