3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

C13H14F4N2O2 — CID 71920619

IUPAC3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1nc2ccc(F)cc2o1)CC(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c14-9-2-3-10-11(6-9)21-12(18-10)7-19(4-1-5-20)8-13(15,16)17/h2-3,6,20H,1,4-5,7-8H2
InChIKeyXPGGKUBHGGREEJ-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.71
Rot. Bonds6

About 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol

3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (PubChem CID 71920619) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
PubChem CID71920619
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
SMILESOCCCN(Cc1nc2ccc(F)cc2o1)CC(F)(F)F
InChIInChI=1S/C13H14F4N2O2/c14-9-2-3-10-11(6-9)21-12(18-10)7-19(4-1-5-20)8-13(15,16)17/h2-3,6,20H,1,4-5,7-8H2
InChIKeyXPGGKUBHGGREEJ-UHFFFAOYSA-N
XLogP2.71
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The IUPAC name of 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol (CID 71920619) is 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The canonical SMILES for 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is OCCCN(Cc1nc2ccc(F)cc2o1)CC(F)(F)F.
What is the InChIKey of 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
The InChIKey is XPGGKUBHGGREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c14-9-2-3-10-11(6-9)21-12(18-10)7-19(4-1-5-20)8-13(15,16)17/h2-3,6,20H,1,4-5,7-8H2.
What are the key properties of 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol?
3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol has a molecular weight of 306.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-1,3-benzoxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol is sourced from PubChem (CID 71920619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).