4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline

C11H9Cl2F2N — CID 153306171

IUPAC4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=C(F)c2ccc(F)cc2C1(Cl)Cl
InChIInChI=1S/C11H9Cl2F2N/c1-10(2)11(12,13)8-5-6(14)3-4-7(8)9(15)16-10/h3-5H,1-2H3
InChIKeyDFQLAFROEQNALC-UHFFFAOYSA-N
MW264.10 g/mol
LogP3.96
Rot. Bonds

About 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline

4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline (PubChem CID 153306171) has the molecular formula C11H9Cl2F2N and a molecular weight of 264.10 g/mol. Its IUPAC name is 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline.

Molecular Properties

Compound Name4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline
PubChem CID153306171
Molecular FormulaC11H9Cl2F2N
Molecular Weight264.10 g/mol
Exact Mass263.01
IUPAC Name4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline
SMILESCC1(C)N=C(F)c2ccc(F)cc2C1(Cl)Cl
InChIInChI=1S/C11H9Cl2F2N/c1-10(2)11(12,13)8-5-6(14)3-4-7(8)9(15)16-10/h3-5H,1-2H3
InChIKeyDFQLAFROEQNALC-UHFFFAOYSA-N
XLogP3.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3,3-dimethylindole
CID 45090803
3-fluoro-7,7,8,8-tetramethylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 167326908
2-fluoro-6,6,12,12-tetramethylindeno[1,2-b]fluoren-8-amine
CID 59742364
5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 126553087
ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 144945393
2-fluoro-5,9,9-trimethylfluorene
CID 126538436
6-fluoro-2,4,4-trimethyl-3H-isoquinolin-1-one
CID 177485750
7-fluoro-2,4-dimethoxy-9,9-dimethylfluorene
CID 147991606
9,9-dibutyl-2,7-difluorofluorene
CID 139983199
2-chloro-7-fluoro-5,5-dimethyl-1-benzazepine
CID 123775597
7-fluoro-9,9-dimethyl-1H-indeno[2,1-d]pyrimidin-2-one
CID 171765054
2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline
CID 135153045

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline?
The IUPAC name of 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline (CID 153306171) is 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline.
What is the SMILES notation for 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline?
The canonical SMILES for 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline is CC1(C)N=C(F)c2ccc(F)cc2C1(Cl)Cl.
What is the InChIKey of 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline?
The InChIKey is DFQLAFROEQNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F2N/c1-10(2)11(12,13)8-5-6(14)3-4-7(8)9(15)16-10/h3-5H,1-2H3.
What are the key properties of 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline?
4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline has a molecular weight of 264.10 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-1,6-difluoro-3,3-dimethylisoquinoline is sourced from PubChem (CID 153306171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).