1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene

C16H13F5 — CID 54238945

IUPAC1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)c1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5/c1-16(2,3)9-7-5-4-6-8(9)10-11(17)13(19)15(21)14(20)12(10)18/h4-7H,1-3H3
InChIKeyQOPNEXSXCXEJTD-UHFFFAOYSA-N
MW300.27 g/mol
LogP5.35
Rot. Bonds1

About 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene

1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 54238945) has the molecular formula C16H13F5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
PubChem CID54238945
Molecular FormulaC16H13F5
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)c1ccccc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5/c1-16(2,3)9-7-5-4-6-8(9)10-11(17)13(19)15(21)14(20)12(10)18/h4-7H,1-3H3
InChIKeyQOPNEXSXCXEJTD-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.27
LogP ≤ 55.35
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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Related Compounds

1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1,2,4,5-tetrafluoro-3-methyl-6-[2-(trifluoromethyl)phenyl]benzene
CID 134628456
1,2,3,4,9,10,11,12-octafluorotetraphenylene
CID 59855591
1,2,3,4,5-pentafluoro-6-[2-methyl-3-(trifluoromethyl)phenyl]benzene
CID 134620901
9-(2-tert-butylphenyl)-2,7-difluoro-10-methylacridin-10-ium
CID 177117647
2,3,4,5-tetrakis(2-tert-butylphenyl)-1,1-dimethylsilole
CID 18792432
CID 175472927
CID 175472927
1-tert-butyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 141150554
1-tert-butyl-2-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene
CID 141427914
1,2,3,4,5-pentatert-butyl-6-[2-(2-tert-butylphenyl)-3,4,5,6-tetraphenylphenyl]benzene
CID 90735400
[2,3-bis(2-tert-butylphenyl)phenyl]-ditert-butylphosphane
CID 172805245
1,4-ditert-butyl-2,5-bis(2-tert-butylphenyl)-3,6-bis(3,5-ditert-butylphenyl)benzene
CID 176589329

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene (CID 54238945) is 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene is CC(C)(C)c1ccccc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is QOPNEXSXCXEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5/c1-16(2,3)9-7-5-4-6-8(9)10-11(17)13(19)15(21)14(20)12(10)18/h4-7H,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene?
1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 300.27 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 54238945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).