(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol

C18H19F3O2 — CID 102071267

IUPAC(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESCc1ccc([C@@H](O)[C@@H](C)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O2/c1-11-3-5-13(6-4-11)16(22)12(2)17(23)14-7-9-15(10-8-14)18(19,20)21/h3-10,12,16-17,22-23H,1-2H3/t12-,16+,17+/m1/s1
InChIKeyYJKHWYBNDYZSHU-DQYPLSBCSA-N
MW324.34 g/mol
LogP4.42
Rot. Bonds4

About (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol

(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (PubChem CID 102071267) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
PubChem CID102071267
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESCc1ccc([C@@H](O)[C@@H](C)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H19F3O2/c1-11-3-5-13(6-4-11)16(22)12(2)17(23)14-7-9-15(10-8-14)18(19,20)21/h3-10,12,16-17,22-23H,1-2H3/t12-,16+,17+/m1/s1
InChIKeyYJKHWYBNDYZSHU-DQYPLSBCSA-N
XLogP4.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-(4-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60981309
(1S,2R)-1-amino-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 129373286
S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
CID 10265545
2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 43566144
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
N-[(1R,2S)-1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]benzamide
CID 135065542
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The IUPAC name of (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (CID 102071267) is (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.
What is the SMILES notation for (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The canonical SMILES for (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is Cc1ccc([C@@H](O)[C@@H](C)[C@H](O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The InChIKey is YJKHWYBNDYZSHU-DQYPLSBCSA-N. The full InChI is InChI=1S/C18H19F3O2/c1-11-3-5-13(6-4-11)16(22)12(2)17(23)14-7-9-15(10-8-14)18(19,20)21/h3-10,12,16-17,22-23H,1-2H3/t12-,16+,17+/m1/s1.
What are the key properties of (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol has a molecular weight of 324.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 102071267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).