1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline

C21H22FN — CID 166878735

IUPAC1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCc1cc(-c2nccc3ccc(C(C)C)cc23)c(C)c(C)c1F
InChIInChI=1S/C21H22FN/c1-12(2)17-7-6-16-8-9-23-21(19(16)11-17)18-10-13(3)20(22)15(5)14(18)4/h6-12H,1-5H3
InChIKeyBPDATHVRPOGWQN-UHFFFAOYSA-N
MW307.41 g/mol
LogP6.09
Rot. Bonds2

About 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline

1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline (PubChem CID 166878735) has the molecular formula C21H22FN and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
PubChem CID166878735
Molecular FormulaC21H22FN
Molecular Weight307.41 g/mol
Exact Mass307.17
IUPAC Name1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCc1cc(-c2nccc3ccc(C(C)C)cc23)c(C)c(C)c1F
InChIInChI=1S/C21H22FN/c1-12(2)17-7-6-16-8-9-23-21(19(16)11-17)18-10-13(3)20(22)15(5)14(18)4/h6-12H,1-5H3
InChIKeyBPDATHVRPOGWQN-UHFFFAOYSA-N
XLogP6.09
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.41
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline?
The IUPAC name of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline (CID 166878735) is 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline.
What is the SMILES notation for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline?
The canonical SMILES for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline is Cc1cc(-c2nccc3ccc(C(C)C)cc23)c(C)c(C)c1F.
What is the InChIKey of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline?
The InChIKey is BPDATHVRPOGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN/c1-12(2)17-7-6-16-8-9-23-21(19(16)11-17)18-10-13(3)20(22)15(5)14(18)4/h6-12H,1-5H3.
What are the key properties of 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline?
1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline has a molecular weight of 307.41 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline is sourced from PubChem (CID 166878735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).