1-tert-butyl-2,3-dichloro-4-fluorobenzene

C10H11Cl2F — CID 155190053

IUPAC1-tert-butyl-2,3-dichloro-4-fluorobenzene
SMILESCC(C)(C)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2F/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5H,1-3H3
InChIKeyZIKGVZUMVXYWOK-UHFFFAOYSA-N
MW221.10 g/mol
LogP4.43
Rot. Bonds

About 1-tert-butyl-2,3-dichloro-4-fluorobenzene

1-tert-butyl-2,3-dichloro-4-fluorobenzene (PubChem CID 155190053) has the molecular formula C10H11Cl2F and a molecular weight of 221.10 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dichloro-4-fluorobenzene.

Molecular Properties

Compound Name1-tert-butyl-2,3-dichloro-4-fluorobenzene
PubChem CID155190053
Molecular FormulaC10H11Cl2F
Molecular Weight221.10 g/mol
Exact Mass220.02
IUPAC Name1-tert-butyl-2,3-dichloro-4-fluorobenzene
SMILESCC(C)(C)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2F/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5H,1-3H3
InChIKeyZIKGVZUMVXYWOK-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dichloro-4-fluorobenzene?
The IUPAC name of 1-tert-butyl-2,3-dichloro-4-fluorobenzene (CID 155190053) is 1-tert-butyl-2,3-dichloro-4-fluorobenzene.
What is the SMILES notation for 1-tert-butyl-2,3-dichloro-4-fluorobenzene?
The canonical SMILES for 1-tert-butyl-2,3-dichloro-4-fluorobenzene is CC(C)(C)c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of 1-tert-butyl-2,3-dichloro-4-fluorobenzene?
The InChIKey is ZIKGVZUMVXYWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2F/c1-10(2,3)6-4-5-7(13)9(12)8(6)11/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-2,3-dichloro-4-fluorobenzene?
1-tert-butyl-2,3-dichloro-4-fluorobenzene has a molecular weight of 221.10 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dichloro-4-fluorobenzene is sourced from PubChem (CID 155190053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).