ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol

C24H32F3NO2 — CID 143454432

IUPACethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
SMILESCC.CC(CO)CCC1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H26F3NO2.C2H6/c1-13(12-27)3-9-18-14(2)19-11-16(22(23,24)25)6-10-20(19)26-21(18)15-4-7-17(28)8-5-15;1-2/h4-8,10-11,13-14,18,21,26-28H,3,9,12H2,1-2H3;1-2H3/t13?,14?,18?,21-;/m0./s1
InChIKeyQMOJSCWJLURECU-HZLPLJPGSA-N
MW423.52 g/mol
LogP6.73
Rot. Bonds5

About ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol

ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol (PubChem CID 143454432) has the molecular formula C24H32F3NO2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol.

Molecular Properties

Compound Nameethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
PubChem CID143454432
Molecular FormulaC24H32F3NO2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Nameethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol
SMILESCC.CC(CO)CCC1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccc(O)cc1
InChIInChI=1S/C22H26F3NO2.C2H6/c1-13(12-27)3-9-18-14(2)19-11-16(22(23,24)25)6-10-20(19)26-21(18)15-4-7-17(28)8-5-15;1-2/h4-8,10-11,13-14,18,21,26-28H,3,9,12H2,1-2H3;1-2H3/t13?,14?,18?,21-;/m0./s1
InChIKeyQMOJSCWJLURECU-HZLPLJPGSA-N
XLogP6.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol
CID 118680227
(2R,3R,4S)-3-[(3R)-4-(dimethylsulfamoylamino)-3-methylbutyl]-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 71193393
1-[2-(dimethylamino)ethyl]-3-[(3R)-3-methyl-5-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]pentyl]urea
CID 71193226
6-tert-butyl-4-methyl-3-[3-methyl-4-(4-methylpiperazin-1-yl)butyl]-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 71027650
4-[(2S)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
CID 143454430
(3R)-1-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]pyrrolidin-3-ol
CID 71193222
(2R,3R)-3-butyl-4-ethyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 143070033
(2S,3R,4S)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-4-methyl-3-[(3R)-3-methyl-4-piperazin-1-ylbutyl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 71193221
benzene;2-methyl-4-[4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-amine
CID 143454290
(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-3-[(3R)-4-imidazol-1-yl-3-methylbutyl]-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 71027727
N-[(2R)-4-[(2S,3R,4S)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-3-(methylamino)propanamide
CID 71193654
ethyl 4-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]piperazine-1-carboxylate
CID 71027729

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The IUPAC name of ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol (CID 143454432) is ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol.
What is the SMILES notation for ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The canonical SMILES for ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol is CC.CC(CO)CCC1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccc(O)cc1.
What is the InChIKey of ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
The InChIKey is QMOJSCWJLURECU-HZLPLJPGSA-N. The full InChI is InChI=1S/C22H26F3NO2.C2H6/c1-13(12-27)3-9-18-14(2)19-11-16(22(23,24)25)6-10-20(19)26-21(18)15-4-7-17(28)8-5-15;1-2/h4-8,10-11,13-14,18,21,26-28H,3,9,12H2,1-2H3;1-2H3/t13?,14?,18?,21-;/m0./s1.
What are the key properties of ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol?
ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol has a molecular weight of 423.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2R)-3-(4-hydroxy-3-methylbutyl)-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-2-yl]phenol is sourced from PubChem (CID 143454432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).