2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine

C15H14FN3O2 — CID 61013835

IUPAC2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(c1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C15H14FN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-12-10(9-18)2-1-3-14(12)17/h1-5,8H,6-7,9,17H2
InChIKeyGMMYVPPDPBJZAC-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.88
Rot. Bonds2

About 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine

2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61013835) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61013835
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(c1ccc([N+](=O)[O-])cc1F)C2
InChIInChI=1S/C15H14FN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-12-10(9-18)2-1-3-14(12)17/h1-5,8H,6-7,9,17H2
InChIKeyGMMYVPPDPBJZAC-UHFFFAOYSA-N
XLogP2.88
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261554
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103519544
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114893895

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 61013835) is 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(c1ccc([N+](=O)[O-])cc1F)C2.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is GMMYVPPDPBJZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-12-10(9-18)2-1-3-14(12)17/h1-5,8H,6-7,9,17H2.
What are the key properties of 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 287.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).