1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline

C15H11F2N — CID 59928913

IUPAC1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline
SMILESCc1cc2ccc3cc(C)c(F)cc3c2c(F)n1
InChIInChI=1S/C15H11F2N/c1-8-5-10-3-4-11-6-9(2)18-15(17)14(11)12(10)7-13(8)16/h3-7H,1-2H3
InChIKeyXIJNRUUJIJPNKN-UHFFFAOYSA-N
MW243.26 g/mol
LogP4.28
Rot. Bonds

About 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline

1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline (PubChem CID 59928913) has the molecular formula C15H11F2N and a molecular weight of 243.26 g/mol. Its IUPAC name is 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline.

Molecular Properties

Compound Name1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline
PubChem CID59928913
Molecular FormulaC15H11F2N
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline
SMILESCc1cc2ccc3cc(C)c(F)cc3c2c(F)n1
InChIInChI=1S/C15H11F2N/c1-8-5-10-3-4-11-6-9(2)18-15(17)14(11)12(10)7-13(8)16/h3-7H,1-2H3
InChIKeyXIJNRUUJIJPNKN-UHFFFAOYSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-fluoro-3,8-dimethylbenzo[h]isoquinoline
CID 59928925
7-fluoro-2,6-dimethylquinoline
CID 143814242
1,3,8,10-tetramethyl-2,9-phenanthroline
CID 118895261
4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 23236126
2-bromo-7-fluoro-6-methylquinoline
CID 102941278
7,8-difluoro-3-methylisoquinoline
CID 169499830
5-fluoro-1,3,7-trimethylphenanthrene
CID 59121353
2,4-dichloro-6-fluoro-7-methylquinazoline
CID 167510683
1,7-dichloro-3-methylisoquinoline
CID 21388033
1,3-difluoro-5-methylbenzo[c]phenanthrene
CID 165349618
6-fluoro-2,7-dimethyl-1,2,3,4-tetrahydrophenanthrene
CID 21032941
1,3-difluoro-2,6-dimethylnaphthalene;bis(1,4-difluoro-2,6-dimethylnaphthalene);1,7-difluoro-2,6-dimethylnaphthalene
CID 162198404

Frequently Asked Questions

What is the IUPAC name of 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline?
The IUPAC name of 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline (CID 59928913) is 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline.
What is the SMILES notation for 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline?
The canonical SMILES for 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline is Cc1cc2ccc3cc(C)c(F)cc3c2c(F)n1.
What is the InChIKey of 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline?
The InChIKey is XIJNRUUJIJPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N/c1-8-5-10-3-4-11-6-9(2)18-15(17)14(11)12(10)7-13(8)16/h3-7H,1-2H3.
What are the key properties of 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline?
1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline has a molecular weight of 243.26 g/mol, XLogP of 4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-difluoro-3,8-dimethylbenzo[h]isoquinoline is sourced from PubChem (CID 59928913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).