6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C16H15FN2O2 — CID 133422284

IUPAC6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O2/c1-11-8-15(4-5-16(11)19(20)21)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYPSVOIXRNDLQLA-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.61
Rot. Bonds2

About 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133422284) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133422284
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O2/c1-11-8-15(4-5-16(11)19(20)21)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3
InChIKeyYPSVOIXRNDLQLA-UHFFFAOYSA-N
XLogP3.61
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 168966938
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422385
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422402
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
7-nitro-2-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 133350268
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133422284) is 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is Cc1cc(N2CCc3cc(F)ccc3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is YPSVOIXRNDLQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-11-8-15(4-5-16(11)19(20)21)18-7-6-12-9-14(17)3-2-13(12)10-18/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 286.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133422284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).