(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

C17H12ClF3N2O4 — CID 55671446

IUPAC(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H12ClF3N2O4/c18-14-5-3-11(23(25)26)9-13(14)16(24)22-7-1-2-10-8-12(4-6-15(10)22)27-17(19,20)21/h3-6,8-9H,1-2,7H2
InChIKeyKHBTXNSUBCKFKA-UHFFFAOYSA-N
MW400.74 g/mol
LogP4.74
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 55671446) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID55671446
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Name(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C17H12ClF3N2O4/c18-14-5-3-11(23(25)26)9-13(14)16(24)22-7-1-2-10-8-12(4-6-15(10)22)27-17(19,20)21/h3-6,8-9H,1-2,7H2
InChIKeyKHBTXNSUBCKFKA-UHFFFAOYSA-N
XLogP4.74
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
CID 55671779
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
2-(2,5-dichlorophenoxy)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27324679
[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 27313149
(2-methyl-4-nitrophenyl)-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60619760
N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 55671604
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
furan-2-yl-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 164578193
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 55671446) is (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCCc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is KHBTXNSUBCKFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-14-5-3-11(23(25)26)9-13(14)16(24)22-7-1-2-10-8-12(4-6-15(10)22)27-17(19,20)21/h3-6,8-9H,1-2,7H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 400.74 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 55671446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).