6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one

C18H15ClF3N3O3 — CID 97020909

IUPAC6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H15ClF3N3O3/c1-9(10-2-4-14-11(6-10)3-5-17(26)24-14)23-15-8-13(19)12(18(20,21)22)7-16(15)25(27)28/h2,4,6-9,23H,3,5H2,1H3,(H,24,26)/t9-/m0/s1
InChIKeyAWLMJKBMSKMHRH-VIFPVBQESA-N
MW413.78 g/mol
LogP5.32
Rot. Bonds4

About 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one

6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 97020909) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID97020909
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C18H15ClF3N3O3/c1-9(10-2-4-14-11(6-10)3-5-17(26)24-14)23-15-8-13(19)12(18(20,21)22)7-16(15)25(27)28/h2,4,6-9,23H,3,5H2,1H3,(H,24,26)/t9-/m0/s1
InChIKeyAWLMJKBMSKMHRH-VIFPVBQESA-N
XLogP5.32
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.32
H-Bond Donors ≤ 52
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

6-[1-(4-bromo-2-nitroanilino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 78897834
6-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 99810680
5-nitro-2-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethylamino]benzonitrile
CID 47054391
5-[(1R)-1-(4-fluoro-2-nitroanilino)ethyl]-1,3-dihydroindol-2-one
CID 94182842
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
6-[2-chloro-5-(methylamino)-4-nitroanilino]-3,4-dihydro-1H-quinolin-2-one
CID 156729563
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
7-(but-3-en-2-ylamino)-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 115691982
2,2,2-trifluoroethyl N-[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]carbamate
CID 94647057
2-fluoro-6-[[(1S)-1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]amino]benzonitrile
CID 94432750
6-(4-hydroxybutan-2-ylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 83186941
5-nitro-6-(1-thiophen-3-ylethylamino)-1,3-dihydroindol-2-one
CID 62840690

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one (CID 97020909) is 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one is C[C@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AWLMJKBMSKMHRH-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-9(10-2-4-14-11(6-10)3-5-17(26)24-14)23-15-8-13(19)12(18(20,21)22)7-16(15)25(27)28/h2,4,6-9,23H,3,5H2,1H3,(H,24,26)/t9-/m0/s1.
What are the key properties of 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 413.78 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 97020909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).