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

C15H12F2N2O2 — CID 133422385

IUPAC6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1c(F)cccc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C15H12F2N2O2/c16-12-5-4-11-9-18(7-6-10(11)8-12)14-3-1-2-13(17)15(14)19(20)21/h1-5,8H,6-7,9H2
InChIKeyKFYTWHJBEMJTOV-UHFFFAOYSA-N
MW290.27 g/mol
LogP3.44
Rot. Bonds2

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

6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133422385) has the molecular formula C15H12F2N2O2 and a molecular weight of 290.27 g/mol. Its IUPAC name is 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID133422385
Molecular FormulaC15H12F2N2O2
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1c(F)cccc1N1CCc2cc(F)ccc2C1
InChIInChI=1S/C15H12F2N2O2/c16-12-5-4-11-9-18(7-6-10(11)8-12)14-3-1-2-13(17)15(14)19(20)21/h1-5,8H,6-7,9H2
InChIKeyKFYTWHJBEMJTOV-UHFFFAOYSA-N
XLogP3.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-nitroaniline
CID 80751448
6-fluoro-2-(3-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422284
4-(3-fluoro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 62689125
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
2-(5-bromo-3-nitro-2-pyridinyl)-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 133422402
2-[3-(2-deuterioethylsulfanyl)-5-methyl-4-nitrophenyl]-6-fluoro-3,4-dihydro-1H-isoquinoline
CID 168966938
4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
CID 63549434
1-(3-fluoro-2-nitrophenyl)-4-(4-fluorophenoxy)piperidine
CID 133345786
2-(4-fluoro-2-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273591

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 133422385) is 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1c(F)cccc1N1CCc2cc(F)ccc2C1.
What is the InChIKey of 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KFYTWHJBEMJTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O2/c16-12-5-4-11-9-18(7-6-10(11)8-12)14-3-1-2-13(17)15(14)19(20)21/h1-5,8H,6-7,9H2.
What are the key properties of 6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
6-fluoro-2-(3-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 290.27 g/mol, XLogP of 3.44, 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-fluoro-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133422385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).