(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine

C16H12ClFN2 — CID 105394952

IUPAC(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine
SMILESNC(c1cc(F)ccc1Cl)c1nccc2ccccc12
InChIInChI=1S/C16H12ClFN2/c17-14-6-5-11(18)9-13(14)15(19)16-12-4-2-1-3-10(12)7-8-20-16/h1-9,15H,19H2
InChIKeyXBHKWHWSLCJJTN-UHFFFAOYSA-N
MW286.74 g/mol
LogP4.08
Rot. Bonds2

About (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine

(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine (PubChem CID 105394952) has the molecular formula C16H12ClFN2 and a molecular weight of 286.74 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine
PubChem CID105394952
Molecular FormulaC16H12ClFN2
Molecular Weight286.74 g/mol
Exact Mass286.07
IUPAC Name(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine
SMILESNC(c1cc(F)ccc1Cl)c1nccc2ccccc12
InChIInChI=1S/C16H12ClFN2/c17-14-6-5-11(18)9-13(14)15(19)16-12-4-2-1-3-10(12)7-8-20-16/h1-9,15H,19H2
InChIKeyXBHKWHWSLCJJTN-UHFFFAOYSA-N
XLogP4.08
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-isoquinolin-1-ylmethanamine
CID 63949053
(2-chloro-5-fluorophenyl)-quinolin-5-ylmethanamine
CID 105396959
(2-chloro-5-fluorophenyl)-(3,5-dichloro-2-pyridinyl)methanamine
CID 105395259
2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol
CID 103039584
1-(7-fluoroisoquinolin-1-yl)ethanamine
CID 82575695
2-(3-bromo-5-fluorophenyl)-1-isoquinolin-1-ylethanamine
CID 79700024
2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
CID 82909646
1-(2-chloro-5-fluorophenyl)-N-methyl-1-quinolin-4-ylmethanamine
CID 105396938
N-[(4-fluorophenyl)-isoquinolin-1-ylmethyl]ethanamine
CID 63948856
1-(2-chloro-5-fluorophenyl)-2-naphthalen-1-ylethanol
CID 105397651
(2-chloro-5-fluorophenyl)-(2,4-difluorophenyl)methanamine
CID 105394907
(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine?
The IUPAC name of (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine (CID 105394952) is (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine?
The canonical SMILES for (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine is NC(c1cc(F)ccc1Cl)c1nccc2ccccc12.
What is the InChIKey of (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine?
The InChIKey is XBHKWHWSLCJJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2/c17-14-6-5-11(18)9-13(14)15(19)16-12-4-2-1-3-10(12)7-8-20-16/h1-9,15H,19H2.
What are the key properties of (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine?
(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine has a molecular weight of 286.74 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine is sourced from PubChem (CID 105394952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).