4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine

C16H13ClFN3 — CID 71068724

IUPAC4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine
SMILESNc1ncc(CNc2cccc(Cl)c2)c2cccc(F)c12
InChIInChI=1S/C16H13ClFN3/c17-11-3-1-4-12(7-11)20-8-10-9-21-16(19)15-13(10)5-2-6-14(15)18/h1-7,9,20H,8H2,(H2,19,21)
InChIKeySIBHAGVYMUNGGP-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.22
Rot. Bonds3

About 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine

4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine (PubChem CID 71068724) has the molecular formula C16H13ClFN3 and a molecular weight of 301.75 g/mol. Its IUPAC name is 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine.

Molecular Properties

Compound Name4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine
PubChem CID71068724
Molecular FormulaC16H13ClFN3
Molecular Weight301.75 g/mol
Exact Mass301.08
IUPAC Name4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine
SMILESNc1ncc(CNc2cccc(Cl)c2)c2cccc(F)c12
InChIInChI=1S/C16H13ClFN3/c17-11-3-1-4-12(7-11)20-8-10-9-21-16(19)15-13(10)5-2-6-14(15)18/h1-7,9,20H,8H2,(H2,19,21)
InChIKeySIBHAGVYMUNGGP-UHFFFAOYSA-N
XLogP4.22
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine?
The IUPAC name of 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine (CID 71068724) is 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine.
What is the SMILES notation for 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine?
The canonical SMILES for 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine is Nc1ncc(CNc2cccc(Cl)c2)c2cccc(F)c12.
What is the InChIKey of 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine?
The InChIKey is SIBHAGVYMUNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3/c17-11-3-1-4-12(7-11)20-8-10-9-21-16(19)15-13(10)5-2-6-14(15)18/h1-7,9,20H,8H2,(H2,19,21).
What are the key properties of 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine?
4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine has a molecular weight of 301.75 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloroanilino)methyl]-8-fluoroisoquinolin-1-amine is sourced from PubChem (CID 71068724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).