4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol

C20H22F6N2O — CID 90122678

IUPAC4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCCC(F)(F)F)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C20H22F6N2O/c1-18(2,3)14-8-13(10-27-7-6-19(21,22)23)17(29)15(9-14)12-4-5-16(28-11-12)20(24,25)26/h4-5,8-9,11,27,29H,6-7,10H2,1-3H3
InChIKeyVPLXTCPNQKEKLK-UHFFFAOYSA-N
MW420.40 g/mol
LogP5.81
Rot. Bonds5

About 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol

4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol (PubChem CID 90122678) has the molecular formula C20H22F6N2O and a molecular weight of 420.40 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol
PubChem CID90122678
Molecular FormulaC20H22F6N2O
Molecular Weight420.40 g/mol
Exact Mass420.16
IUPAC Name4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCCC(F)(F)F)c(O)c(-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C20H22F6N2O/c1-18(2,3)14-8-13(10-27-7-6-19(21,22)23)17(29)15(9-14)12-4-5-16(28-11-12)20(24,25)26/h4-5,8-9,11,27,29H,6-7,10H2,1-3H3
InChIKeyVPLXTCPNQKEKLK-UHFFFAOYSA-N
XLogP5.81
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.40
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol (CID 90122678) is 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol is CC(C)(C)c1cc(CNCCC(F)(F)F)c(O)c(-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol?
The InChIKey is VPLXTCPNQKEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N2O/c1-18(2,3)14-8-13(10-27-7-6-19(21,22)23)17(29)15(9-14)12-4-5-16(28-11-12)20(24,25)26/h4-5,8-9,11,27,29H,6-7,10H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol?
4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol has a molecular weight of 420.40 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[6-(trifluoromethyl)-3-pyridinyl]-6-[(3,3,3-trifluoropropylamino)methyl]phenol is sourced from PubChem (CID 90122678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).