1-(3-butyl-4-fluorophenyl)isoquinoline

C19H18FN — CID 140726966

IUPAC1-(3-butyl-4-fluorophenyl)isoquinoline
SMILESCCCCc1cc(-c2nccc3ccccc23)ccc1F
InChIInChI=1S/C19H18FN/c1-2-3-6-15-13-16(9-10-18(15)20)19-17-8-5-4-7-14(17)11-12-21-19/h4-5,7-13H,2-3,6H2,1H3
InChIKeyKKCJQHFJJBEJGG-UHFFFAOYSA-N
MW279.36 g/mol
LogP5.38
Rot. Bonds4

About 1-(3-butyl-4-fluorophenyl)isoquinoline

1-(3-butyl-4-fluorophenyl)isoquinoline (PubChem CID 140726966) has the molecular formula C19H18FN and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(3-butyl-4-fluorophenyl)isoquinoline.

Molecular Properties

Compound Name1-(3-butyl-4-fluorophenyl)isoquinoline
PubChem CID140726966
Molecular FormulaC19H18FN
Molecular Weight279.36 g/mol
Exact Mass279.14
IUPAC Name1-(3-butyl-4-fluorophenyl)isoquinoline
SMILESCCCCc1cc(-c2nccc3ccccc23)ccc1F
InChIInChI=1S/C19H18FN/c1-2-3-6-15-13-16(9-10-18(15)20)19-17-8-5-4-7-14(17)11-12-21-19/h4-5,7-13H,2-3,6H2,1H3
InChIKeyKKCJQHFJJBEJGG-UHFFFAOYSA-N
XLogP5.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-butyl-4-fluorophenyl)-3-methylpyridine
CID 140726876
1-[3-[3-(4-butylphenyl)-5-(4-butylsulfanylphenyl)phenyl]phenyl]isoquinoline
CID 143732763
1-(4-ethylphenyl)isoquinoline
CID 58184660
1-(4-butylbenzene-6-id-1-yl)isoquinoline;iridium
CID 58986664
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
1-(10,10-dimethyl-9,9-dioctylphenanthren-2-yl)isoquinoline
CID 130399679
2-butyl-4-(2-fluorophenyl)-1-methylbenzene
CID 146534667
2-butyl-4-(2-fluoronaphthalen-1-yl)pyrimidine;hydrochloride
CID 174364301
4-(5-fluoronaphthalen-2-yl)benzo[f]isoquinoline
CID 162482672
carbanide;iridium;1-phenylisoquinoline
CID 166502152
(3-butyl-4-fluorophenyl)-trimethylsilane
CID 15292812
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-fluorophenyl)isoquinoline?
The IUPAC name of 1-(3-butyl-4-fluorophenyl)isoquinoline (CID 140726966) is 1-(3-butyl-4-fluorophenyl)isoquinoline.
What is the SMILES notation for 1-(3-butyl-4-fluorophenyl)isoquinoline?
The canonical SMILES for 1-(3-butyl-4-fluorophenyl)isoquinoline is CCCCc1cc(-c2nccc3ccccc23)ccc1F.
What is the InChIKey of 1-(3-butyl-4-fluorophenyl)isoquinoline?
The InChIKey is KKCJQHFJJBEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN/c1-2-3-6-15-13-16(9-10-18(15)20)19-17-8-5-4-7-14(17)11-12-21-19/h4-5,7-13H,2-3,6H2,1H3.
What are the key properties of 1-(3-butyl-4-fluorophenyl)isoquinoline?
1-(3-butyl-4-fluorophenyl)isoquinoline has a molecular weight of 279.36 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-fluorophenyl)isoquinoline is sourced from PubChem (CID 140726966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).