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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Related Compounds

1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
CID 118074690
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
7-methyl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 58892513
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
CID 168811469
N'-hydroxy-7-propan-2-ylisoquinoline-1-carboximidamide
CID 178186310
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146
3-(7-propan-2-ylisoquinolin-1-yl)propanoic acid
CID 82577899
6-propan-2-yl-1-(3-propan-2-ylphenyl)isoquinoline
CID 149405285
6-(2-methylpropyl)-1-(2,3,5-trimethylphenyl)isoquinoline
CID 147107503
4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-(2-methylpropyl)quinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-6-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propan-2-ylquinazolin-3-ium;4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-8-propan-2-ylquinazolin-3-ium
CID 158761466

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).