3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

C16H12ClFN2 — CID 62824777

IUPAC3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cccc3cnccc23)cc1Cl
InChIInChI=1S/C16H12ClFN2/c17-15-8-13(4-5-16(15)18)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2
InChIKeyYIBVGBBVNBQECN-UHFFFAOYSA-N
MW286.74 g/mol
LogP4.64
Rot. Bonds3

About 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline

3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (PubChem CID 62824777) has the molecular formula C16H12ClFN2 and a molecular weight of 286.74 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
PubChem CID62824777
Molecular FormulaC16H12ClFN2
Molecular Weight286.74 g/mol
Exact Mass286.07
IUPAC Name3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cccc3cnccc23)cc1Cl
InChIInChI=1S/C16H12ClFN2/c17-15-8-13(4-5-16(15)18)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2
InChIKeyYIBVGBBVNBQECN-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62825466
4-bromo-N-(isoquinolin-5-ylmethyl)aniline
CID 62824422
4-chloro-N-(isoquinolin-5-ylmethyl)-2-methylaniline
CID 62823888
2-bromo-6-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 107610451
2-bromo-4,6-difluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62823178
5-(isoquinolin-5-ylmethylamino)-2-methylbenzoic acid
CID 167808184
5-N-(isoquinolin-5-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 62823715
2-bromo-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline
CID 62824778
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline (CID 62824777) is 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is Fc1ccc(NCc2cccc3cnccc23)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
The InChIKey is YIBVGBBVNBQECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2/c17-15-8-13(4-5-16(15)18)20-10-12-3-1-2-11-9-19-7-6-14(11)12/h1-9,20H,10H2.
What are the key properties of 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline?
3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline has a molecular weight of 286.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(isoquinolin-5-ylmethyl)aniline is sourced from PubChem (CID 62824777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).