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

C12H15F2NO — CID 68951048

IUPAC(3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)cc(F)cc2NC(C)(C)[C@@H]1O
InChIInChI=1S/C12H15F2NO/c1-6-10-8(14)4-7(13)5-9(10)15-12(2,3)11(6)16/h4-6,11,15-16H,1-3H3/t6-,11+/m0/s1
InChIKeyIBSBGLRXBBCNOG-UPONEAKYSA-N
MW227.25 g/mol
LogP2.63
Rot. Bonds

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

(3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68951048) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68951048
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESC[C@H]1c2c(F)cc(F)cc2NC(C)(C)[C@@H]1O
InChIInChI=1S/C12H15F2NO/c1-6-10-8(14)4-7(13)5-9(10)15-12(2,3)11(6)16/h4-6,11,15-16H,1-3H3/t6-,11+/m0/s1
InChIKeyIBSBGLRXBBCNOG-UPONEAKYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol (CID 68951048) is (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is C[C@H]1c2c(F)cc(F)cc2NC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is IBSBGLRXBBCNOG-UPONEAKYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-6-10-8(14)4-7(13)5-9(10)15-12(2,3)11(6)16/h4-6,11,15-16H,1-3H3/t6-,11+/m0/s1.
What are the key properties of (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 227.25 g/mol, XLogP of 2.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5,7-difluoro-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68951048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).