1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone

C13H11BrCl2F3NO — CID 23250673

IUPAC1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)[C@H](Cl)[C@H](Cl)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H11BrCl2F3NO/c1-12(2)10(16)9(15)7-5-6(14)3-4-8(7)20(12)11(21)13(17,18)19/h3-5,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyIDTRIMBSBPUUGQ-NXEZZACHSA-N
MW405.04 g/mol
LogP5.02
Rot. Bonds

About 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone

1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 23250673) has the molecular formula C13H11BrCl2F3NO and a molecular weight of 405.04 g/mol. Its IUPAC name is 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone
PubChem CID23250673
Molecular FormulaC13H11BrCl2F3NO
Molecular Weight405.04 g/mol
Exact Mass402.94
IUPAC Name1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)[C@H](Cl)[C@H](Cl)c2cc(Br)ccc2N1C(=O)C(F)(F)F
InChIInChI=1S/C13H11BrCl2F3NO/c1-12(2)10(16)9(15)7-5-6(14)3-4-8(7)20(12)11(21)13(17,18)19/h3-5,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyIDTRIMBSBPUUGQ-NXEZZACHSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.04
LogP ≤ 55.02
H-Bond Donors ≤ 50
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 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone (CID 23250673) is 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone is CC1(C)[C@H](Cl)[C@H](Cl)c2cc(Br)ccc2N1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IDTRIMBSBPUUGQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H11BrCl2F3NO/c1-12(2)10(16)9(15)7-5-6(14)3-4-8(7)20(12)11(21)13(17,18)19/h3-5,9-10H,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone?
1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 405.04 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-bromo-3,4-dichloro-2,2-dimethyl-3,4-dihydroquinolin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 23250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).