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

C11H9F8NO — CID 101192932

IUPAC3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1onc2c1CCCC2
InChIInChI=1S/C11H9F8NO/c12-8(13)10(16,17)11(18,19)9(14,15)7-5-3-1-2-4-6(5)20-21-7/h8H,1-4H2
InChIKeyVZWIJPYTYUDZKP-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.18
Rot. Bonds4

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

3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole (PubChem CID 101192932) has the molecular formula C11H9F8NO and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
PubChem CID101192932
Molecular FormulaC11H9F8NO
Molecular Weight323.18 g/mol
Exact Mass323.06
IUPAC Name3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)c1onc2c1CCCC2
InChIInChI=1S/C11H9F8NO/c12-8(13)10(16,17)11(18,19)9(14,15)7-5-3-1-2-4-6(5)20-21-7/h8H,1-4H2
InChIKeyVZWIJPYTYUDZKP-UHFFFAOYSA-N
XLogP4.18
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole with MolForge

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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-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole (CID 101192932) is 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole is FC(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-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
The InChIKey is VZWIJPYTYUDZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F8NO/c12-8(13)10(16,17)11(18,19)9(14,15)7-5-3-1-2-4-6(5)20-21-7/h8H,1-4H2.
What are the key properties of 3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole?
3-(1,1,2,2,3,3,4,4-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole has a molecular weight of 323.18 g/mol, XLogP of 4.18, 4 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-octafluorobutyl)-4,5,6,7-tetrahydro-2,1-benzoxazole is sourced from PubChem (CID 101192932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).