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

C17H17FN2O2 — CID 141309201

IUPAC2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
SMILESCC1(C)Cc2ccccc2NC1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O2/c1-17(2)10-12-5-3-4-6-14(12)19-16(17)11-7-8-13(18)15(9-11)20(21)22/h3-9,16,19H,10H2,1-2H3
InChIKeyOLTMBPFVWOSNAN-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.47
Rot. Bonds2

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

2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline (PubChem CID 141309201) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline.

Molecular Properties

Compound Name2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
PubChem CID141309201
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
SMILESCC1(C)Cc2ccccc2NC1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17FN2O2/c1-17(2)10-12-5-3-4-6-14(12)19-16(17)11-7-8-13(18)15(9-11)20(21)22/h3-9,16,19H,10H2,1-2H3
InChIKeyOLTMBPFVWOSNAN-UHFFFAOYSA-N
XLogP4.47
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
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

(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
methyl 2-(4-fluoro-3-nitrophenyl)-4-hydroxy-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67442290
1-[3-(3,3-dimethyl-2,4-dihydro-1H-quinolin-2-yl)-5-fluorophenyl]pyrrolidin-2-one
CID 141309284
(2S,3R,6S)-2-(4-fluoro-3-nitrophenyl)-6-methyl-3-prop-1-en-2-yloxane
CID 134849321
ethyl 2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67441427
(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186271
(6R)-6-(4-hydroxy-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 29383135
2-[3-(2-cyclohexyl-2-oxoethyl)-4-fluorophenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476284
methyl 2-[4-fluoro-3-(pyridin-2-ylmethylamino)phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylate
CID 67460418
2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline
CID 141309286
2-(4-anilinophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67458350

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The IUPAC name of 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline (CID 141309201) is 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline.
What is the SMILES notation for 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The canonical SMILES for 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline is CC1(C)Cc2ccccc2NC1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The InChIKey is OLTMBPFVWOSNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-17(2)10-12-5-3-4-6-14(12)19-16(17)11-7-8-13(18)15(9-11)20(21)22/h3-9,16,19H,10H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline?
2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline has a molecular weight of 300.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline is sourced from PubChem (CID 141309201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).