(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol

C17H19F3N2O — CID 138000631

IUPAC(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1cc(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc(C)n1
InChIInChI=1S/C17H19F3N2O/c1-11-7-13(8-12(2)22-11)9-21-10-16(23)14-3-5-15(6-4-14)17(18,19)20/h3-8,16,21,23H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyDMMIMLDQCOELGW-MRXNPFEDSA-N
MW324.35 g/mol
LogP3.54
Rot. Bonds5

About (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol

(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 138000631) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID138000631
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1cc(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc(C)n1
InChIInChI=1S/C17H19F3N2O/c1-11-7-13(8-12(2)22-11)9-21-10-16(23)14-3-5-15(6-4-14)17(18,19)20/h3-8,16,21,23H,9-10H2,1-2H3/t16-/m1/s1
InChIKeyDMMIMLDQCOELGW-MRXNPFEDSA-N
XLogP3.54
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 138000631) is (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1cc(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc(C)n1.
What is the InChIKey of (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is DMMIMLDQCOELGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-11-7-13(8-12(2)22-11)9-21-10-16(23)14-3-5-15(6-4-14)17(18,19)20/h3-8,16,21,23H,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 324.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2,6-dimethyl-4-pyridinyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 138000631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).