2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

C22H25F4NO3 — CID 11743259

IUPAC2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C22H25F4NO3/c1-20(2,16-12-15(23)8-9-18(16)29-3)13-21(28,22(24,25)26)14-27-10-11-30-19-7-5-4-6-17(19)27/h4-9,12,28H,10-11,13-14H2,1-3H3
InChIKeyIDCRMONFSJJBMN-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.69
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol

2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (PubChem CID 11743259) has the molecular formula C22H25F4NO3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
PubChem CID11743259
Molecular FormulaC22H25F4NO3
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F
InChIInChI=1S/C22H25F4NO3/c1-20(2,16-12-15(23)8-9-18(16)29-3)13-21(28,22(24,25)26)14-27-10-11-30-19-7-5-4-6-17(19)27/h4-9,12,28H,10-11,13-14H2,1-3H3
InChIKeyIDCRMONFSJJBMN-UHFFFAOYSA-N
XLogP4.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The IUPAC name of 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol (CID 11743259) is 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
The InChIKey is IDCRMONFSJJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4NO3/c1-20(2,16-12-15(23)8-9-18(16)29-3)13-21(28,22(24,25)26)14-27-10-11-30-19-7-5-4-6-17(19)27/h4-9,12,28H,10-11,13-14H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol?
2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol has a molecular weight of 427.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol is sourced from PubChem (CID 11743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).