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

C12H14BrClFNO — CID 69466177

IUPAC(3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(Cl)c(Br)cc(F)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C12H14BrClFNO/c1-5-8-9(14)6(13)4-7(15)10(8)16-12(2,3)11(5)17/h4-5,11,16-17H,1-3H3/t5-,11+/m0/s1
InChIKeyYDUBPBVFRAHLIQ-ULHQUTTKSA-N
MW322.61 g/mol
LogP3.91
Rot. Bonds

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

(3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 69466177) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID69466177
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name(3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(Cl)c(Br)cc(F)c2NC(C)(C)[C@@H]1O
InChIInChI=1S/C12H14BrClFNO/c1-5-8-9(14)6(13)4-7(15)10(8)16-12(2,3)11(5)17/h4-5,11,16-17H,1-3H3/t5-,11+/m0/s1
InChIKeyYDUBPBVFRAHLIQ-ULHQUTTKSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (CID 69466177) is (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is C[C@H]1c2c(Cl)c(Br)cc(F)c2NC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is YDUBPBVFRAHLIQ-ULHQUTTKSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-5-8-9(14)6(13)4-7(15)10(8)16-12(2,3)11(5)17/h4-5,11,16-17H,1-3H3/t5-,11+/m0/s1.
What are the key properties of (3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-bromo-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 322.61 g/mol, XLogP of 3.91, 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-5-chloro-8-fluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 69466177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).