5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine

C16H11BrF2N2 — CID 106538164

IUPAC5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine
SMILESFc1ccc(CNc2nccc3c(Br)cccc23)cc1F
InChIInChI=1S/C16H11BrF2N2/c17-13-3-1-2-12-11(13)6-7-20-16(12)21-9-10-4-5-14(18)15(19)8-10/h1-8H,9H2,(H,20,21)
InChIKeyFIAKLGYBAOOECO-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.89
Rot. Bonds3

About 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine

5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine (PubChem CID 106538164) has the molecular formula C16H11BrF2N2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine
PubChem CID106538164
Molecular FormulaC16H11BrF2N2
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine
SMILESFc1ccc(CNc2nccc3c(Br)cccc23)cc1F
InChIInChI=1S/C16H11BrF2N2/c17-13-3-1-2-12-11(13)6-7-20-16(12)21-9-10-4-5-14(18)15(19)8-10/h1-8H,9H2,(H,20,21)
InChIKeyFIAKLGYBAOOECO-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine (CID 106538164) is 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine is Fc1ccc(CNc2nccc3c(Br)cccc23)cc1F.
What is the InChIKey of 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine?
The InChIKey is FIAKLGYBAOOECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N2/c17-13-3-1-2-12-11(13)6-7-20-16(12)21-9-10-4-5-14(18)15(19)8-10/h1-8H,9H2,(H,20,21).
What are the key properties of 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine?
5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine has a molecular weight of 349.18 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-difluorophenyl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106538164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).