6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one

C12H9Cl3F3NO — CID 162539570

IUPAC6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(CC(Cl)C(F)(F)F)c2cc(Cl)cc(Cl)c2N1
InChIInChI=1S/C12H9Cl3F3NO/c13-6-3-7-5(1-9(15)12(16,17)18)2-10(20)19-11(7)8(14)4-6/h3-5,9H,1-2H2,(H,19,20)
InChIKeyUJKUSWPWRXTOEU-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.98
Rot. Bonds2

About 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one

6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 162539570) has the molecular formula C12H9Cl3F3NO and a molecular weight of 346.56 g/mol. Its IUPAC name is 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID162539570
Molecular FormulaC12H9Cl3F3NO
Molecular Weight346.56 g/mol
Exact Mass344.97
IUPAC Name6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(CC(Cl)C(F)(F)F)c2cc(Cl)cc(Cl)c2N1
InChIInChI=1S/C12H9Cl3F3NO/c13-6-3-7-5(1-9(15)12(16,17)18)2-10(20)19-11(7)8(14)4-6/h3-5,9H,1-2H2,(H,19,20)
InChIKeyUJKUSWPWRXTOEU-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one (CID 162539570) is 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one is O=C1CC(CC(Cl)C(F)(F)F)c2cc(Cl)cc(Cl)c2N1.
What is the InChIKey of 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is UJKUSWPWRXTOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3F3NO/c13-6-3-7-5(1-9(15)12(16,17)18)2-10(20)19-11(7)8(14)4-6/h3-5,9H,1-2H2,(H,19,20).
What are the key properties of 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one?
6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 346.56 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-(2-chloro-3,3,3-trifluoropropyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 162539570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).