(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol

C16H24F3NO — CID 90683350

IUPAC(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCCC(C)(C)N(C)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-6-15(3,4)20(5)11(2)14(21)12-7-9-13(10-8-12)16(17,18)19/h7-11,14,21H,6H2,1-5H3/t11-,14+/m0/s1
InChIKeySGEZEPDANWFEKO-SMDDNHRTSA-N
MW303.37 g/mol
LogP4.25
Rot. Bonds5

About (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol

(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 90683350) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID90683350
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILESCCC(C)(C)N(C)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-6-15(3,4)20(5)11(2)14(21)12-7-9-13(10-8-12)16(17,18)19/h7-11,14,21H,6H2,1-5H3/t11-,14+/m0/s1
InChIKeySGEZEPDANWFEKO-SMDDNHRTSA-N
XLogP4.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol (CID 90683350) is (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol is CCC(C)(C)N(C)[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is SGEZEPDANWFEKO-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-6-15(3,4)20(5)11(2)14(21)12-7-9-13(10-8-12)16(17,18)19/h7-11,14,21H,6H2,1-5H3/t11-,14+/m0/s1.
What are the key properties of (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol?
(1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 303.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[methyl(2-methylbutan-2-yl)amino]-1-[4-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 90683350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).