2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine

C17H14F2N2 — CID 82909646

IUPAC2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
SMILESNC(Cc1ccc(F)c(F)c1)c1nccc2ccccc12
InChIInChI=1S/C17H14F2N2/c18-14-6-5-11(9-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-9,16H,10,20H2
InChIKeyBOUNUQVTPHKWIW-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.76
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine

2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine (PubChem CID 82909646) has the molecular formula C17H14F2N2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
PubChem CID82909646
Molecular FormulaC17H14F2N2
Molecular Weight284.31 g/mol
Exact Mass284.11
IUPAC Name2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine
SMILESNC(Cc1ccc(F)c(F)c1)c1nccc2ccccc12
InChIInChI=1S/C17H14F2N2/c18-14-6-5-11(9-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-9,16H,10,20H2
InChIKeyBOUNUQVTPHKWIW-UHFFFAOYSA-N
XLogP3.76
TPSA38.91 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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-iodophenyl)-1-isoquinolin-1-ylethanamine
CID 65476898
2-(3-bromo-5-fluorophenyl)-1-isoquinolin-1-ylethanamine
CID 79700024
2-(3-chloro-4-fluorophenyl)-1-isoquinolin-1-ylethanol
CID 103039584
2-(3,4-difluorophenyl)-1-quinolin-2-ylethanamine
CID 82910390
1-isoquinolin-1-yl-4-phenylbutan-1-amine
CID 63950465
1-isoquinolin-1-ylnonan-1-amine
CID 63948030
(4-chlorophenyl)-isoquinolin-1-ylmethanamine
CID 63949053
2-(3,4-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanamine
CID 82923360
(2-chloro-5-fluorophenyl)-isoquinolin-1-ylmethanamine
CID 105394952
2-(4-fluorophenyl)-1-isoquinolin-1-yl-N-methylethanamine
CID 63950074
2-cyclopentyl-1-isoquinolin-1-ylethanamine
CID 63950469
[(5-bromo-2-fluorophenyl)-isoquinolin-1-ylmethyl]hydrazine
CID 105220642

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine?
The IUPAC name of 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine (CID 82909646) is 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine is NC(Cc1ccc(F)c(F)c1)c1nccc2ccccc12.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine?
The InChIKey is BOUNUQVTPHKWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2/c18-14-6-5-11(9-15(14)19)10-16(20)17-13-4-2-1-3-12(13)7-8-21-17/h1-9,16H,10,20H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine?
2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine has a molecular weight of 284.31 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-isoquinolin-1-ylethanamine is sourced from PubChem (CID 82909646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).