6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine

C31H40F6N2O2 — CID 58385638

IUPAC6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine
SMILESCCCCCCN1COc2ccc(C(c3ccc4c(c3)CN(CCCCCC)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C31H40F6N2O2/c1-3-5-7-9-15-38-19-23-17-25(11-13-27(23)40-21-38)29(30(32,33)34,31(35,36)37)26-12-14-28-24(18-26)20-39(22-41-28)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,19-22H2,1-2H3
InChIKeyBYOSUBFXOYYZCZ-UHFFFAOYSA-N
MW586.66 g/mol
LogP8.56
Rot. Bonds12

About 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine

6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 58385638) has the molecular formula C31H40F6N2O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine
PubChem CID58385638
Molecular FormulaC31H40F6N2O2
Molecular Weight586.66 g/mol
Exact Mass586.30
IUPAC Name6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine
SMILESCCCCCCN1COc2ccc(C(c3ccc4c(c3)CN(CCCCCC)CO4)(C(F)(F)F)C(F)(F)F)cc2C1
InChIInChI=1S/C31H40F6N2O2/c1-3-5-7-9-15-38-19-23-17-25(11-13-27(23)40-21-38)29(30(32,33)34,31(35,36)37)26-12-14-28-24(18-26)20-39(22-41-28)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,19-22H2,1-2H3
InChIKeyBYOSUBFXOYYZCZ-UHFFFAOYSA-N
XLogP8.56
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine 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 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine (CID 58385638) is 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine is CCCCCCN1COc2ccc(C(c3ccc4c(c3)CN(CCCCCC)CO4)(C(F)(F)F)C(F)(F)F)cc2C1.
What is the InChIKey of 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is BYOSUBFXOYYZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F6N2O2/c1-3-5-7-9-15-38-19-23-17-25(11-13-27(23)40-21-38)29(30(32,33)34,31(35,36)37)26-12-14-28-24(18-26)20-39(22-41-28)16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,19-22H2,1-2H3.
What are the key properties of 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine?
6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 586.66 g/mol, XLogP of 8.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,1,1,3,3,3-hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58385638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).