2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol

C22H25F2NO2 — CID 102411931

IUPAC2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol
SMILESC=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C22H25F2NO2/c1-3-5-15-21(22(23,24)20(26)17-11-7-6-8-12-17)25(16-4-2)18-13-9-10-14-19(18)27-21/h4,6-14,20,26H,2-3,5,15-16H2,1H3
InChIKeyYFWCECKMNLTALA-UHFFFAOYSA-N
MW373.44 g/mol
LogP5.33
Rot. Bonds8

About 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol

2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol (PubChem CID 102411931) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol.

Molecular Properties

Compound Name2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol
PubChem CID102411931
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol
SMILESC=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)c1ccccc1
InChIInChI=1S/C22H25F2NO2/c1-3-5-15-21(22(23,24)20(26)17-11-7-6-8-12-17)25(16-4-2)18-13-9-10-14-19(18)27-21/h4,6-14,20,26H,2-3,5,15-16H2,1H3
InChIKeyYFWCECKMNLTALA-UHFFFAOYSA-N
XLogP5.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol?
The IUPAC name of 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol (CID 102411931) is 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol.
What is the SMILES notation for 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol?
The canonical SMILES for 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol is C=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)c1ccccc1.
What is the InChIKey of 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol?
The InChIKey is YFWCECKMNLTALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c1-3-5-15-21(22(23,24)20(26)17-11-7-6-8-12-17)25(16-4-2)18-13-9-10-14-19(18)27-21/h4,6-14,20,26H,2-3,5,15-16H2,1H3.
What are the key properties of 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol?
2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol has a molecular weight of 373.44 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-2,2-difluoro-1-phenylethanol is sourced from PubChem (CID 102411931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).