(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol

C19H22F3NO — CID 67673742

IUPAC(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCc1ccccc1CC(C)[C@@H](N)[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3NO/c1-12-6-3-4-7-14(12)10-13(2)17(23)18(24)15-8-5-9-16(11-15)19(20,21)22/h3-9,11,13,17-18,24H,10,23H2,1-2H3/t13?,17-,18-/m1/s1
InChIKeyMPSMMLVKLBPZPG-NGKGQXKNSA-N
MW337.39 g/mol
LogP4.25
Rot. Bonds5

About (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol

(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 67673742) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID67673742
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
SMILESCc1ccccc1CC(C)[C@@H](N)[C@H](O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H22F3NO/c1-12-6-3-4-7-14(12)10-13(2)17(23)18(24)15-8-5-9-16(11-15)19(20,21)22/h3-9,11,13,17-18,24H,10,23H2,1-2H3/t13?,17-,18-/m1/s1
InChIKeyMPSMMLVKLBPZPG-NGKGQXKNSA-N
XLogP4.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol (CID 67673742) is (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol is Cc1ccccc1CC(C)[C@@H](N)[C@H](O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is MPSMMLVKLBPZPG-NGKGQXKNSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-12-6-3-4-7-14(12)10-13(2)17(23)18(24)15-8-5-9-16(11-15)19(20,21)22/h3-9,11,13,17-18,24H,10,23H2,1-2H3/t13?,17-,18-/m1/s1.
What are the key properties of (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol?
(1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 337.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-3-methyl-4-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 67673742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).