1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline

C16H15FN2O2 — CID 80752021

IUPAC1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H15FN2O2/c1-11-6-12-4-2-3-5-16(12)18(10-11)14-7-13(17)8-15(9-14)19(20)21/h2-5,7-9,11H,6,10H2,1H3
InChIKeyYNZLVKTYLUTRHS-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.06
Rot. Bonds2

About 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline

1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline (PubChem CID 80752021) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
PubChem CID80752021
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C16H15FN2O2/c1-11-6-12-4-2-3-5-16(12)18(10-11)14-7-13(17)8-15(9-14)19(20)21/h2-5,7-9,11H,6,10H2,1H3
InChIKeyYNZLVKTYLUTRHS-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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

N-[3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methyl]-1-methylpiperidin-4-ylidene]hydroxylamine
CID 155511035
4-(4-Fluorophenyl)-1-(2-nitrobenzyl)-1,2,3,6-tetrahydropyridine
CID 782273
Cambridge id 5259774
CID 792266
N,N-Dimethyl-2',4'-dinitro-4-stilbenamine
CID 5702890
8-fluoro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2859047
1-[(3aR,4S,9bS)-7-nitro-4-phenyl-3,3a,4,9b-tetrahydrocyclopenta[c]quinolin-5-yl]ethanone
CID 145976115
2-[(2-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 764180
4,4'-Methylenebis(N,N-dimethyl-3-nitroaniline)
CID 288105
5-Nitro-1,2,3,4-tetrahydroquinoline
CID 12169756
Cambridge id 5424796
CID 782852
Cambridge id 5430991
CID 783601
1-[(4-Fluorophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 2167993

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline (CID 80752021) is 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline is CC1Cc2ccccc2N(c2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is YNZLVKTYLUTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-11-6-12-4-2-3-5-16(12)18(10-11)14-7-13(17)8-15(9-14)19(20)21/h2-5,7-9,11H,6,10H2,1H3.
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline?
1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 286.31 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-3-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 80752021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).