5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole

C7H9F2NO — CID 139530189

IUPAC5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole
SMILESFC1(F)CCC2=NOCC2C1
InChIInChI=1S/C7H9F2NO/c8-7(9)2-1-6-5(3-7)4-11-10-6/h5H,1-4H2
InChIKeyFFYGEEDWMNJDMC-UHFFFAOYSA-N
MW161.15 g/mol
LogP1.81
Rot. Bonds

About 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole

5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole (PubChem CID 139530189) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole.

Molecular Properties

Compound Name5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole
PubChem CID139530189
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole
SMILESFC1(F)CCC2=NOCC2C1
InChIInChI=1S/C7H9F2NO/c8-7(9)2-1-6-5(3-7)4-11-10-6/h5H,1-4H2
InChIKeyFFYGEEDWMNJDMC-UHFFFAOYSA-N
XLogP1.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole?
The IUPAC name of 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole (CID 139530189) is 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole.
What is the SMILES notation for 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole?
The canonical SMILES for 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole is FC1(F)CCC2=NOCC2C1.
What is the InChIKey of 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole?
The InChIKey is FFYGEEDWMNJDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO/c8-7(9)2-1-6-5(3-7)4-11-10-6/h5H,1-4H2.
What are the key properties of 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole?
5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole has a molecular weight of 161.15 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole is sourced from PubChem (CID 139530189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).