2-fluoro-12b,12c-dimethylbenzo[a]pyrene

C22H17F — CID 100922632

IUPAC2-fluoro-12b,12c-dimethylbenzo[a]pyrene
SMILESCC12C3=CC=C4c5ccccc5C=C(C=CC1=CC(F)=C3)C42C
InChIInChI=1S/C22H17F/c1-21-16-8-7-15-11-14-5-3-4-6-19(14)20(22(15,21)2)10-9-17(21)13-18(23)12-16/h3-13H,1-2H3
InChIKeyQKYQXGGJOAKICJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP5.78
Rot. Bonds

About 2-fluoro-12b,12c-dimethylbenzo[a]pyrene

2-fluoro-12b,12c-dimethylbenzo[a]pyrene (PubChem CID 100922632) has the molecular formula C22H17F and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-fluoro-12b,12c-dimethylbenzo[a]pyrene.

Molecular Properties

Compound Name2-fluoro-12b,12c-dimethylbenzo[a]pyrene
PubChem CID100922632
Molecular FormulaC22H17F
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-fluoro-12b,12c-dimethylbenzo[a]pyrene
SMILESCC12C3=CC=C4c5ccccc5C=C(C=CC1=CC(F)=C3)C42C
InChIInChI=1S/C22H17F/c1-21-16-8-7-15-11-14-5-3-4-6-19(14)20(22(15,21)2)10-9-17(21)13-18(23)12-16/h3-13H,1-2H3
InChIKeyQKYQXGGJOAKICJ-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-12b,12c-dimethylbenzo[a]pyrene?
The IUPAC name of 2-fluoro-12b,12c-dimethylbenzo[a]pyrene (CID 100922632) is 2-fluoro-12b,12c-dimethylbenzo[a]pyrene.
What is the SMILES notation for 2-fluoro-12b,12c-dimethylbenzo[a]pyrene?
The canonical SMILES for 2-fluoro-12b,12c-dimethylbenzo[a]pyrene is CC12C3=CC=C4c5ccccc5C=C(C=CC1=CC(F)=C3)C42C.
What is the InChIKey of 2-fluoro-12b,12c-dimethylbenzo[a]pyrene?
The InChIKey is QKYQXGGJOAKICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F/c1-21-16-8-7-15-11-14-5-3-4-6-19(14)20(22(15,21)2)10-9-17(21)13-18(23)12-16/h3-13H,1-2H3.
What are the key properties of 2-fluoro-12b,12c-dimethylbenzo[a]pyrene?
2-fluoro-12b,12c-dimethylbenzo[a]pyrene has a molecular weight of 300.38 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-12b,12c-dimethylbenzo[a]pyrene is sourced from PubChem (CID 100922632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).