1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)

C36H52F2 — CID 158080182

IUPAC1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
SMILESCC(C)c1cc(F)cc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C
InChIInChI=1S/C12H16F2.2C12H18/c1-7(2)10-5-9(13)6-11(14)12(10)8(3)4;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1-4H3;2*5-10H,1-4H3
InChIKeyFMVZZHMKDNYQGF-UHFFFAOYSA-N
MW522.81 g/mol
LogP12.08
Rot. Bonds6

About 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)

1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene) (PubChem CID 158080182) has the molecular formula C36H52F2 and a molecular weight of 522.81 g/mol. Its IUPAC name is 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene).

Molecular Properties

Compound Name1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
PubChem CID158080182
Molecular FormulaC36H52F2
Molecular Weight522.81 g/mol
Exact Mass522.40
IUPAC Name1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)
SMILESCC(C)c1cc(F)cc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C
InChIInChI=1S/C12H16F2.2C12H18/c1-7(2)10-5-9(13)6-11(14)12(10)8(3)4;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1-4H3;2*5-10H,1-4H3
InChIKeyFMVZZHMKDNYQGF-UHFFFAOYSA-N
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)?
The IUPAC name of 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene) (CID 158080182) is 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene).
What is the SMILES notation for 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)?
The canonical SMILES for 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene) is CC(C)c1cc(F)cc(F)c1C(C)C.CC(C)c1ccccc1C(C)C.CC(C)c1ccccc1C(C)C.
What is the InChIKey of 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)?
The InChIKey is FMVZZHMKDNYQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2.2C12H18/c1-7(2)10-5-9(13)6-11(14)12(10)8(3)4;2*1-9(2)11-7-5-6-8-12(11)10(3)4/h5-8H,1-4H3;2*5-10H,1-4H3.
What are the key properties of 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene)?
1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene) has a molecular weight of 522.81 g/mol, XLogP of 12.08, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-difluoro-2,3-di(propan-2-yl)benzene;bis(1,2-di(propan-2-yl)benzene) is sourced from PubChem (CID 158080182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).