3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole

C13H8F13NO — CID 101192933

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1onc2c1CCCC2
InChIInChI=1S/C13H8F13NO/c14-8(15,7-5-3-1-2-4-6(5)27-28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2
InChIKeyBXHNSVQAQOLUJT-UHFFFAOYSA-N
MW441.19 g/mol
LogP5.75
Rot. Bonds5

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole (PubChem CID 101192933) has the molecular formula C13H8F13NO and a molecular weight of 441.19 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
PubChem CID101192933
Molecular FormulaC13H8F13NO
Molecular Weight441.19 g/mol
Exact Mass441.04
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1onc2c1CCCC2
InChIInChI=1S/C13H8F13NO/c14-8(15,7-5-3-1-2-4-6(5)27-28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2
InChIKeyBXHNSVQAQOLUJT-UHFFFAOYSA-N
XLogP5.75
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.19
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365021
4,5,6,7-Tetrahydro-1,2-benzoxazol-3-ylmethanamine
CID 23006263
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carbaldehyde
CID 14880804
2-[(3,5-Dimethyl-4-isoxazolyl)methyl]cyclohexanone
CID 573494
3,6,6-Trimethyl-5,6,7-trihydrobenzo[1,2-c]isoxazol-4-one
CID 792864
3-Methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 304261
3-(Chloromethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 50988923
3-(Chloromethyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 80463255
3-(Chloromethyl)-5,5-dimethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 80463258
(5,5-Difluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanamine hydrochloride
CID 145867140
(5,5-Difluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanol
CID 155820023

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole (CID 101192933) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1onc2c1CCCC2.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The InChIKey is BXHNSVQAQOLUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO/c14-8(15,7-5-3-1-2-4-6(5)27-28-7)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h1-4H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole has a molecular weight of 441.19 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-4,5,6,7-tetrahydro-2,1-benzoxazole is sourced from PubChem (CID 101192933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).