(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

C12H14BrF2NO — CID 68952712

IUPAC(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@@H]1c2c(cc(F)c(Br)c2F)NC(C)(C)[C@H]1O
InChIInChI=1S/C12H14BrF2NO/c1-5-8-7(16-12(2,3)11(5)17)4-6(14)9(13)10(8)15/h4-5,11,16-17H,1-3H3/t5-,11+/m1/s1
InChIKeyIFOUVGGNJJUQFF-GCXOYZPQSA-N
MW306.15 g/mol
LogP3.40
Rot. Bonds

About (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol

(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68952712) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68952712
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC Name(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@@H]1c2c(cc(F)c(Br)c2F)NC(C)(C)[C@H]1O
InChIInChI=1S/C12H14BrF2NO/c1-5-8-7(16-12(2,3)11(5)17)4-6(14)9(13)10(8)15/h4-5,11,16-17H,1-3H3/t5-,11+/m1/s1
InChIKeyIFOUVGGNJJUQFF-GCXOYZPQSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (CID 68952712) is (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is C[C@@H]1c2c(cc(F)c(Br)c2F)NC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is IFOUVGGNJJUQFF-GCXOYZPQSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-5-8-7(16-12(2,3)11(5)17)4-6(14)9(13)10(8)15/h4-5,11,16-17H,1-3H3/t5-,11+/m1/s1.
What are the key properties of (3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
(3S,4R)-6-bromo-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 306.15 g/mol, XLogP of 3.40, 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-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68952712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).