1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol

C12H11F6NO2 — CID 54023974

IUPAC1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol
SMILESCC1COc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1
InChIInChI=1S/C12H11F6NO2/c1-6-5-21-9-4-7(2-3-8(9)19-6)10(20,11(13,14)15)12(16,17)18/h2-4,6,19-20H,5H2,1H3
InChIKeyLAWKGRXBICXCMF-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.19
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol

1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol (PubChem CID 54023974) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol
PubChem CID54023974
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol
SMILESCC1COc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1
InChIInChI=1S/C12H11F6NO2/c1-6-5-21-9-4-7(2-3-8(9)19-6)10(20,11(13,14)15)12(16,17)18/h2-4,6,19-20H,5H2,1H3
InChIKeyLAWKGRXBICXCMF-UHFFFAOYSA-N
XLogP3.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol (CID 54023974) is 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol is CC1COc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol?
The InChIKey is LAWKGRXBICXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2/c1-6-5-21-9-4-7(2-3-8(9)19-6)10(20,11(13,14)15)12(16,17)18/h2-4,6,19-20H,5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol has a molecular weight of 315.21 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-(3-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)propan-2-ol is sourced from PubChem (CID 54023974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).