4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine

C16H19F3N2 — CID 103136036

IUPAC4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cccc2ccncc12
InChIInChI=1S/C16H19F3N2/c1-2-9-21-15(6-8-16(17,18)19)13-5-3-4-12-7-10-20-11-14(12)13/h3-5,7,10-11,15,21H,2,6,8-9H2,1H3
InChIKeyVHNQOWBEBZEBHR-UHFFFAOYSA-N
MW296.34 g/mol
LogP4.62
Rot. Bonds6

About 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine

4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine (PubChem CID 103136036) has the molecular formula C16H19F3N2 and a molecular weight of 296.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
PubChem CID103136036
Molecular FormulaC16H19F3N2
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cccc2ccncc12
InChIInChI=1S/C16H19F3N2/c1-2-9-21-15(6-8-16(17,18)19)13-5-3-4-12-7-10-20-11-14(12)13/h3-5,7,10-11,15,21H,2,6,8-9H2,1H3
InChIKeyVHNQOWBEBZEBHR-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-butan-2-ylsulfanyl-1-isoquinolin-8-ylethyl)propan-1-amine
CID 103143600
1-isoquinolin-8-yl-2-methyl-N-propylpropan-1-amine
CID 103135847
1-isoquinolin-8-yl-N-methylbutan-1-amine
CID 103136371
N-[isoquinolin-8-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 103137707
4,4,4-trifluoro-N-propyl-1-quinoxalin-5-ylbutan-1-amine
CID 105156277
1-isoquinolin-8-yl-2-methoxy-N-propylpentan-1-amine
CID 103143800
3-isoquinolin-8-yl-N-propylbutan-1-amine
CID 103132486
1-isoquinolin-8-yl-N-methylpropan-1-amine
CID 103136782
N-[isoquinolin-8-yl-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 103137787
5,5,5-trifluoro-1-(3-methoxy-4-pyridinyl)-N-propylpentan-1-amine
CID 105065946
1-isoquinolin-8-yl-N-methylheptan-1-amine
CID 103137970
N-(1-isoquinolin-5-yl-2-propan-2-ylsulfanylethyl)propan-1-amine
CID 65132080

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine (CID 103136036) is 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1cccc2ccncc12.
What is the InChIKey of 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine?
The InChIKey is VHNQOWBEBZEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2/c1-2-9-21-15(6-8-16(17,18)19)13-5-3-4-12-7-10-20-11-14(12)13/h3-5,7,10-11,15,21H,2,6,8-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine?
4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine has a molecular weight of 296.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-isoquinolin-8-yl-N-propylbutan-1-amine is sourced from PubChem (CID 103136036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).