N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine

C13H16F2N2 — CID 141439739

IUPACN-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine
SMILESFC(F)CNCC[C@@H]1Cc2ccccc2C=N1
InChIInChI=1S/C13H16F2N2/c14-13(15)9-16-6-5-12-7-10-3-1-2-4-11(10)8-17-12/h1-4,8,12-13,16H,5-7,9H2/t12-/m1/s1
InChIKeyXBGSYLAUKWVVIT-GFCCVEGCSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds5

About N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine

N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine (PubChem CID 141439739) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine
PubChem CID141439739
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC NameN-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine
SMILESFC(F)CNCC[C@@H]1Cc2ccccc2C=N1
InChIInChI=1S/C13H16F2N2/c14-13(15)9-16-6-5-12-7-10-3-1-2-4-11(10)8-17-12/h1-4,8,12-13,16H,5-7,9H2/t12-/m1/s1
InChIKeyXBGSYLAUKWVVIT-GFCCVEGCSA-N
XLogP2.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Isoquinolineethanamine, 3,4-dihydro-N-methyl-1-phenyl-, dihydrochloride
CID 3068617
Ethyl((1-(2-(trifluoromethyl)phenyl)propan-2-yl))amine
CID 17844330
3,4-Dihydroisoquinolinium
CID 4210355
4-Trifluoromethyl-3,4-dihydroisoquinoline
CID 101186331
3,4-Dihydroisoquinolinium iodide
CID 23328995
Spiro[isoquinoline-4,4'-piperidine]
CID 67182636
N-methyl-2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanamine
CID 3068618
3-(Trifluoromethyl)-3,4-dihydroisoquinoline
CID 19973230
3-(Trifluoromethyl)-3,4-dihydroisoquinoline;hydrochloride
CID 21539597
(3S)-N-{(E)-[2-(Trifluoromethyl)phenyl]methylidene}-pyrrolidin-3-amine
CID 69063749
9-[(4-Fluorophenyl)methyl]-1,2,3,3a,4,5,9,10-octahydropyrrolo[2,3-e]isoquinoline
CID 69745506
N-[2-[2-(trifluoromethyl)phenyl]ethyl]cyclohexanamine
CID 123462453

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine (CID 141439739) is N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine is FC(F)CNCC[C@@H]1Cc2ccccc2C=N1.
What is the InChIKey of N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine?
The InChIKey is XBGSYLAUKWVVIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-13(15)9-16-6-5-12-7-10-3-1-2-4-11(10)8-17-12/h1-4,8,12-13,16H,5-7,9H2/t12-/m1/s1.
What are the key properties of N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine?
N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine has a molecular weight of 238.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dihydroisoquinolin-3-yl]ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 141439739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).