(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol

C13H17BrFNO — CID 68954509

IUPAC(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(Br)c(F)c2c1NC(C)(C)[C@@H](O)[C@@H]2C
InChIInChI=1S/C13H17BrFNO/c1-6-5-8(14)10(15)9-7(2)12(17)13(3,4)16-11(6)9/h5,7,12,16-17H,1-4H3/t7-,12+/m1/s1
InChIKeyLGIYRPNLSVACCM-KRTXAFLBSA-N
MW302.19 g/mol
LogP3.57
Rot. Bonds

About (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol

(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68954509) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68954509
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(Br)c(F)c2c1NC(C)(C)[C@@H](O)[C@@H]2C
InChIInChI=1S/C13H17BrFNO/c1-6-5-8(14)10(15)9-7(2)12(17)13(3,4)16-11(6)9/h5,7,12,16-17H,1-4H3/t7-,12+/m1/s1
InChIKeyLGIYRPNLSVACCM-KRTXAFLBSA-N
XLogP3.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (CID 68954509) is (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is Cc1cc(Br)c(F)c2c1NC(C)(C)[C@@H](O)[C@@H]2C.
What is the InChIKey of (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is LGIYRPNLSVACCM-KRTXAFLBSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-6-5-8(14)10(15)9-7(2)12(17)13(3,4)16-11(6)9/h5,7,12,16-17H,1-4H3/t7-,12+/m1/s1.
What are the key properties of (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
(3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 302.19 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-bromo-5-fluoro-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68954509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).