1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine

C17H14ClFN2 — CID 63939214

IUPAC1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)c1cncc2ccccc12
InChIInChI=1S/C17H14ClFN2/c1-20-17(14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,17,20H,1H3
InChIKeyJLCXNTKIQLRBJY-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.34
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine

1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine (PubChem CID 63939214) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
PubChem CID63939214
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
SMILESCNC(c1ccc(Cl)cc1F)c1cncc2ccccc12
InChIInChI=1S/C17H14ClFN2/c1-20-17(14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,17,20H,1H3
InChIKeyJLCXNTKIQLRBJY-UHFFFAOYSA-N
XLogP4.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dichlorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856317
[(5-chloro-2-fluorophenyl)-isoquinolin-4-ylmethyl]hydrazine
CID 105280102
1-(2,6-dimethyl-3-pyridinyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 105147366
1-isoquinolin-4-yl-N-methyl-1-pyridin-4-ylmethanamine
CID 63938040
[(2,4-difluorophenyl)-isoquinolin-4-ylmethyl]hydrazine
CID 105216594
1-(3-chloro-2-pyridinyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 103444277
1-(4-chloro-2-fluorophenyl)-1-(2-ethylphenyl)-N-methylmethanamine
CID 105022752
1-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 114906262
1-(3-bromo-2-methylphenyl)-1-isoquinolin-4-yl-N-methylmethanamine
CID 115856144
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
CID 63941143
2-(3-chlorophenyl)-1-isoquinolin-4-yl-N-methylethanamine
CID 63940548
1-isoquinolin-4-yl-1-(4-methoxyphenyl)-N-methylmethanamine
CID 63940161

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine (CID 63939214) is 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine is CNC(c1ccc(Cl)cc1F)c1cncc2ccccc12.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
The InChIKey is JLCXNTKIQLRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c1-20-17(14-7-6-12(18)8-16(14)19)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,17,20H,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine?
1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine has a molecular weight of 300.76 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-1-isoquinolin-4-yl-N-methylmethanamine is sourced from PubChem (CID 63939214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).