1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol

C18H21F3N2O — CID 53421442

IUPAC1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESCN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O/c1-22(2)15-9-5-13(6-10-15)17(24,18(19,20)21)14-7-11-16(12-8-14)23(3)4/h5-12,24H,1-4H3
InChIKeyAAHPSNVUXLZRCZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.62
Rot. Bonds4

About 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol

1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol (PubChem CID 53421442) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
PubChem CID53421442
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
SMILESCN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N2O/c1-22(2)15-9-5-13(6-10-15)17(24,18(19,20)21)14-7-11-16(12-8-14)23(3)4/h5-12,24H,1-4H3
InChIKeyAAHPSNVUXLZRCZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol (CID 53421442) is 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol is CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is AAHPSNVUXLZRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-22(2)15-9-5-13(6-10-15)17(24,18(19,20)21)14-7-11-16(12-8-14)23(3)4/h5-12,24H,1-4H3.
What are the key properties of 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol?
1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 338.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 53421442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).