2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol

C21H21ClF3NO2 — CID 139231369

IUPAC2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF3NO2/c1-19(2,3)26-18-10-7-15(22)13-17(18)20(27,21(23,24)25)12-11-14-5-8-16(28-4)9-6-14/h5-10,13,26-27H,1-4H3
InChIKeyRGEZSBKABBVHKF-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.36
Rot. Bonds3

About 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol

2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol (PubChem CID 139231369) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
PubChem CID139231369
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol
SMILESCOc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C21H21ClF3NO2/c1-19(2,3)26-18-10-7-15(22)13-17(18)20(27,21(23,24)25)12-11-14-5-8-16(28-4)9-6-14/h5-10,13,26-27H,1-4H3
InChIKeyRGEZSBKABBVHKF-UHFFFAOYSA-N
XLogP5.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The IUPAC name of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol (CID 139231369) is 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol.
What is the SMILES notation for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The canonical SMILES for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol is COc1ccc(C#CC(O)(c2cc(Cl)ccc2NC(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
The InChIKey is RGEZSBKABBVHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-19(2,3)26-18-10-7-15(22)13-17(18)20(27,21(23,24)25)12-11-14-5-8-16(28-4)9-6-14/h5-10,13,26-27H,1-4H3.
What are the key properties of 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol?
2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol has a molecular weight of 411.85 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-5-chlorophenyl]-1,1,1-trifluoro-4-(4-methoxyphenyl)but-3-yn-2-ol is sourced from PubChem (CID 139231369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).