(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol

C22H26F3NO — CID 118680227

IUPAC(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol
SMILESC[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1
InChIInChI=1S/C22H26F3NO/c1-14(13-27)8-10-18-15(2)19-12-17(22(23,24)25)9-11-20(19)26-21(18)16-6-4-3-5-7-16/h3-7,9,11-12,14-15,18,21,26-27H,8,10,13H2,1-2H3/t14-,15+,18-,21+/m1/s1
InChIKeyFXAATVOXJPGSFY-ONHLAKKPSA-N
MW377.45 g/mol
LogP6.00
Rot. Bonds5

About (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol

(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol (PubChem CID 118680227) has the molecular formula C22H26F3NO and a molecular weight of 377.45 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol
PubChem CID118680227
Molecular FormulaC22H26F3NO
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol
SMILESC[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1
InChIInChI=1S/C22H26F3NO/c1-14(13-27)8-10-18-15(2)19-12-17(22(23,24)25)9-11-20(19)26-21(18)16-6-4-3-5-7-16/h3-7,9,11-12,14-15,18,21,26-27H,8,10,13H2,1-2H3/t14-,15+,18-,21+/m1/s1
InChIKeyFXAATVOXJPGSFY-ONHLAKKPSA-N
XLogP6.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.45
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol?
The IUPAC name of (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) is (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol.
What is the SMILES notation for (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol?
The canonical SMILES for (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol is C[C@@H](CO)CC[C@@H]1[C@H](C)c2cc(C(F)(F)F)ccc2N[C@H]1c1ccccc1.
What is the InChIKey of (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol?
The InChIKey is FXAATVOXJPGSFY-ONHLAKKPSA-N. The full InChI is InChI=1S/C22H26F3NO/c1-14(13-27)8-10-18-15(2)19-12-17(22(23,24)25)9-11-20(19)26-21(18)16-6-4-3-5-7-16/h3-7,9,11-12,14-15,18,21,26-27H,8,10,13H2,1-2H3/t14-,15+,18-,21+/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol?
(2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol has a molecular weight of 377.45 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(2R,3R,4S)-4-methyl-2-phenyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]butan-1-ol is sourced from PubChem (CID 118680227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).