8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C12H13FN2 — CID 177024584

IUPAC8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(C)c2c(c1C#N)CCCC2F
InChIInChI=1S/C12H13FN2/c1-7-10(6-14)9-4-3-5-11(13)12(9)8(2)15-7/h11H,3-5H2,1-2H3
InChIKeyCFJAHEJKAIUYFY-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.92
Rot. Bonds

About 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 177024584) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID177024584
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1nc(C)c2c(c1C#N)CCCC2F
InChIInChI=1S/C12H13FN2/c1-7-10(6-14)9-4-3-5-11(13)12(9)8(2)15-7/h11H,3-5H2,1-2H3
InChIKeyCFJAHEJKAIUYFY-UHFFFAOYSA-N
XLogP2.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3,9-trimethyl-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine-4-carbonitrile
CID 177024352
1,3-dimethyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
CID 177024453
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
6,8-dimethyl-2,3-dioxo-1,4-dihydropyrido[2,3-b]pyrazine-7-carbonitrile
CID 15392040
4-(cyclobutylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060746
6-(cyclopropylmethylamino)-2,4-dimethylpyridine-3-carbonitrile
CID 162636895
2-methylsulfanyl-4-(phosphanylmethyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 143534690
4-[cycloheptyl(methyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81060620
methyl 2-[(3-cyano-4-cyclohex-3-en-1-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]acetate
CID 2881101
6-bromo-2,4-dimethylpyridine-3-carbonitrile
CID 130825112
6-iodo-2,4-dimethylpyridine-3-carbonitrile
CID 89146475
10-bromo-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
CID 169336629

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 177024584) is 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1nc(C)c2c(c1C#N)CCCC2F.
What is the InChIKey of 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is CFJAHEJKAIUYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-7-10(6-14)9-4-3-5-11(13)12(9)8(2)15-7/h11H,3-5H2,1-2H3.
What are the key properties of 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,3-dimethyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 177024584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).