1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine

C17H14F2N2 — CID 63948041

IUPAC1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine
SMILESCNC(c1cc(F)cc(F)c1)c1nccc2ccccc12
InChIInChI=1S/C17H14F2N2/c1-20-16(12-8-13(18)10-14(19)9-12)17-15-5-3-2-4-11(15)6-7-21-17/h2-10,16,20H,1H3
InChIKeyXHLGTAOBJHHASR-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.82
Rot. Bonds3

About 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine

1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine (PubChem CID 63948041) has the molecular formula C17H14F2N2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine
PubChem CID63948041
Molecular FormulaC17H14F2N2
Molecular Weight284.31 g/mol
Exact Mass284.11
IUPAC Name1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine
SMILESCNC(c1cc(F)cc(F)c1)c1nccc2ccccc12
InChIInChI=1S/C17H14F2N2/c1-20-16(12-8-13(18)10-14(19)9-12)17-15-5-3-2-4-11(15)6-7-21-17/h2-10,16,20H,1H3
InChIKeyXHLGTAOBJHHASR-UHFFFAOYSA-N
XLogP3.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine?
The IUPAC name of 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine (CID 63948041) is 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine?
The canonical SMILES for 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine is CNC(c1cc(F)cc(F)c1)c1nccc2ccccc12.
What is the InChIKey of 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine?
The InChIKey is XHLGTAOBJHHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2/c1-20-16(12-8-13(18)10-14(19)9-12)17-15-5-3-2-4-11(15)6-7-21-17/h2-10,16,20H,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine?
1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine has a molecular weight of 284.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-1-isoquinolin-1-yl-N-methylmethanamine is sourced from PubChem (CID 63948041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).