2-(4,4,4-trifluorobutyl)-1H-isoquinoline

C13H14F3N — CID 70405609

IUPAC2-(4,4,4-trifluorobutyl)-1H-isoquinoline
SMILESFC(F)(F)CCCN1C=Cc2ccccc2C1
InChIInChI=1S/C13H14F3N/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17/h1-2,4-6,9H,3,7-8,10H2
InChIKeyUKZWYVRZCBKGQQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP3.82
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)-1H-isoquinoline

2-(4,4,4-trifluorobutyl)-1H-isoquinoline (PubChem CID 70405609) has the molecular formula C13H14F3N and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-1H-isoquinoline.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-1H-isoquinoline
PubChem CID70405609
Molecular FormulaC13H14F3N
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(4,4,4-trifluorobutyl)-1H-isoquinoline
SMILESFC(F)(F)CCCN1C=Cc2ccccc2C1
InChIInChI=1S/C13H14F3N/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17/h1-2,4-6,9H,3,7-8,10H2
InChIKeyUKZWYVRZCBKGQQ-UHFFFAOYSA-N
XLogP3.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
2-Methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 45259959
1-Benzyl-1,2,3,6-tetrahydropyridine
CID 6421573
N,N-Dimethyl-1-(2-methylphenyl)methanamine
CID 12467041
4-Benzyl-1-[2-(trifluoromethyl)benzyl]piperidine
CID 792368
4-Methyl-1-(2-methyl-benzyl)-piperidine
CID 22197665
N-Methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 2064101
N-(4-fluorobenzyl)-N-[2-(trifluoromethyl)benzyl]amine
CID 834369
1-Methyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 763606
2-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 49719
Isoquinoline, 1,2,3,4-tetrahydro-2-propyl-
CID 42365
Trimethyl(vinylbenzyl)ammonium chloride
CID 171712

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-1H-isoquinoline?
The IUPAC name of 2-(4,4,4-trifluorobutyl)-1H-isoquinoline (CID 70405609) is 2-(4,4,4-trifluorobutyl)-1H-isoquinoline.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)-1H-isoquinoline?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-1H-isoquinoline is FC(F)(F)CCCN1C=Cc2ccccc2C1.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-1H-isoquinoline?
The InChIKey is UKZWYVRZCBKGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17/h1-2,4-6,9H,3,7-8,10H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-1H-isoquinoline?
2-(4,4,4-trifluorobutyl)-1H-isoquinoline has a molecular weight of 241.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-1H-isoquinoline is sourced from PubChem (CID 70405609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).