(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol

C13H17BrClNO — CID 69464783

IUPAC(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c(Cl)c(Br)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C13H17BrClNO/c1-6-8-5-9(14)10(15)7(2)11(8)16-13(3,4)12(6)17/h5-6,12,16-17H,1-4H3/t6-,12+/m0/s1
InChIKeyKSHUNFQAEYZGJP-PWCHPLFNSA-N
MW318.64 g/mol
LogP4.08
Rot. Bonds

About (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol

(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 69464783) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID69464783
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1c(Cl)c(Br)cc2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C13H17BrClNO/c1-6-8-5-9(14)10(15)7(2)11(8)16-13(3,4)12(6)17/h5-6,12,16-17H,1-4H3/t6-,12+/m0/s1
InChIKeyKSHUNFQAEYZGJP-PWCHPLFNSA-N
XLogP4.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (CID 69464783) is (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is Cc1c(Cl)c(Br)cc2c1NC(C)(C)[C@H](O)[C@H]2C.
What is the InChIKey of (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is KSHUNFQAEYZGJP-PWCHPLFNSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-6-8-5-9(14)10(15)7(2)11(8)16-13(3,4)12(6)17/h5-6,12,16-17H,1-4H3/t6-,12+/m0/s1.
What are the key properties of (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 318.64 g/mol, XLogP of 4.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-bromo-7-chloro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 69464783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).