(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol

C15H16F3N3O — CID 56860987

IUPAC(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol
SMILESOC[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)8-6-12-7-9-19-14(20-12)21-13(10-22)11-4-2-1-3-5-11/h1-5,7,9,13,22H,6,8,10H2,(H,19,20,21)/t13-/m1/s1
InChIKeyLLWRMCLJBADNND-CYBMUJFWSA-N
MW311.31 g/mol
LogP3.12
Rot. Bonds6

About (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol

(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol (PubChem CID 56860987) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol
PubChem CID56860987
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol
SMILESOC[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)8-6-12-7-9-19-14(20-12)21-13(10-22)11-4-2-1-3-5-11/h1-5,7,9,13,22H,6,8,10H2,(H,19,20,21)/t13-/m1/s1
InChIKeyLLWRMCLJBADNND-CYBMUJFWSA-N
XLogP3.12
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol?
The IUPAC name of (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol (CID 56860987) is (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol is OC[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol?
The InChIKey is LLWRMCLJBADNND-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)8-6-12-7-9-19-14(20-12)21-13(10-22)11-4-2-1-3-5-11/h1-5,7,9,13,22H,6,8,10H2,(H,19,20,21)/t13-/m1/s1.
What are the key properties of (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol?
(2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol has a molecular weight of 311.31 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 56860987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).