2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

C14H12F3NO2 — CID 115066532

IUPAC2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESOC1CCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10,19H,5-7H2
InChIKeyKLWLNJRNHLDUPY-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.21
Rot. Bonds1

About 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (PubChem CID 115066532) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
PubChem CID115066532
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESOC1CCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10,19H,5-7H2
InChIKeyKLWLNJRNHLDUPY-UHFFFAOYSA-N
XLogP3.21
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (CID 115066532) is 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is OC1CCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The InChIKey is KLWLNJRNHLDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)9-3-1-8(2-4-9)13-18-11-6-5-10(19)7-12(11)20-13/h1-4,10,19H,5-7H2.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol has a molecular weight of 283.25 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is sourced from PubChem (CID 115066532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).