2-tert-butyl-3,4-dichloro-1,5-difluorobenzene

C10H10Cl2F2 — CID 155190100

IUPAC2-tert-butyl-3,4-dichloro-1,5-difluorobenzene
SMILESCC(C)(C)c1c(F)cc(F)c(Cl)c1Cl
InChIInChI=1S/C10H10Cl2F2/c1-10(2,3)7-5(13)4-6(14)8(11)9(7)12/h4H,1-3H3
InChIKeyAOCAPBBCKVSLNB-UHFFFAOYSA-N
MW239.09 g/mol
LogP4.57
Rot. Bonds

About 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene

2-tert-butyl-3,4-dichloro-1,5-difluorobenzene (PubChem CID 155190100) has the molecular formula C10H10Cl2F2 and a molecular weight of 239.09 g/mol. Its IUPAC name is 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene.

Molecular Properties

Compound Name2-tert-butyl-3,4-dichloro-1,5-difluorobenzene
PubChem CID155190100
Molecular FormulaC10H10Cl2F2
Molecular Weight239.09 g/mol
Exact Mass238.01
IUPAC Name2-tert-butyl-3,4-dichloro-1,5-difluorobenzene
SMILESCC(C)(C)c1c(F)cc(F)c(Cl)c1Cl
InChIInChI=1S/C10H10Cl2F2/c1-10(2,3)7-5(13)4-6(14)8(11)9(7)12/h4H,1-3H3
InChIKeyAOCAPBBCKVSLNB-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.09
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene?
The IUPAC name of 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene (CID 155190100) is 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene.
What is the SMILES notation for 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene?
The canonical SMILES for 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene is CC(C)(C)c1c(F)cc(F)c(Cl)c1Cl.
What is the InChIKey of 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene?
The InChIKey is AOCAPBBCKVSLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2F2/c1-10(2,3)7-5(13)4-6(14)8(11)9(7)12/h4H,1-3H3.
What are the key properties of 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene?
2-tert-butyl-3,4-dichloro-1,5-difluorobenzene has a molecular weight of 239.09 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4-dichloro-1,5-difluorobenzene is sourced from PubChem (CID 155190100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).