2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline

C16H11Cl2FN2 — CID 104504008

IUPAC2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCc2cncc3ccccc23)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN2/c17-14-5-12(19)6-15(18)16(14)21-9-11-8-20-7-10-3-1-2-4-13(10)11/h1-8,21H,9H2
InChIKeyPAMVVAPKBYTBKB-UHFFFAOYSA-N
MW321.18 g/mol
LogP5.29
Rot. Bonds3

About 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline

2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline (PubChem CID 104504008) has the molecular formula C16H11Cl2FN2 and a molecular weight of 321.18 g/mol. Its IUPAC name is 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
PubChem CID104504008
Molecular FormulaC16H11Cl2FN2
Molecular Weight321.18 g/mol
Exact Mass320.03
IUPAC Name2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline
SMILESFc1cc(Cl)c(NCc2cncc3ccccc23)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN2/c17-14-5-12(19)6-15(18)16(14)21-9-11-8-20-7-10-3-1-2-4-13(10)11/h1-8,21H,9H2
InChIKeyPAMVVAPKBYTBKB-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.18
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dichloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503929
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451
4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 115884124
2,6-dichloro-4-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 83078319
4-bromo-2-chloro-N-(isoquinolin-4-ylmethyl)aniline
CID 104503841
N-[(2-bromophenyl)methyl]-2,6-dichloro-4-fluoroaniline
CID 83076808
1-(4-fluorophenyl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748158
4-bromo-2,6-dichloro-N-(naphthalen-1-ylmethyl)aniline
CID 28993216
2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
4-[(2,6-dichloro-4-fluoroanilino)methyl]benzene-1,3-diol
CID 83077129
5-bromo-4-fluoro-N-(isoquinolin-4-ylmethyl)-2-methylaniline
CID 107591636
2,6-dichloro-4-fluoro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 83077478

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline?
The IUPAC name of 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline (CID 104504008) is 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline is Fc1cc(Cl)c(NCc2cncc3ccccc23)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline?
The InChIKey is PAMVVAPKBYTBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2/c17-14-5-12(19)6-15(18)16(14)21-9-11-8-20-7-10-3-1-2-4-13(10)11/h1-8,21H,9H2.
What are the key properties of 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline?
2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline has a molecular weight of 321.18 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-fluoro-N-(isoquinolin-4-ylmethyl)aniline is sourced from PubChem (CID 104504008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).