3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C14H13F4NO — CID 71449648

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESFc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F4NO/c15-8-5-6-9(11(7-8)14(16,17)18)13-10-3-1-2-4-12(10)20-19-13/h5-7,10,12H,1-4H2
InChIKeyIRCHMBHSSBPTQR-UHFFFAOYSA-N
MW287.26 g/mol
LogP4.14
Rot. Bonds1

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 71449648) has the molecular formula C14H13F4NO and a molecular weight of 287.26 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID71449648
Molecular FormulaC14H13F4NO
Molecular Weight287.26 g/mol
Exact Mass287.09
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESFc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C14H13F4NO/c15-8-5-6-9(11(7-8)14(16,17)18)13-10-3-1-2-4-12(10)20-19-13/h5-7,10,12H,1-4H2
InChIKeyIRCHMBHSSBPTQR-UHFFFAOYSA-N
XLogP4.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 71449648) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is Fc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is IRCHMBHSSBPTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO/c15-8-5-6-9(11(7-8)14(16,17)18)13-10-3-1-2-4-12(10)20-19-13/h5-7,10,12H,1-4H2.
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 287.26 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 71449648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).