2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol

C17H17FN2O2 — CID 111101944

IUPAC2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
SMILESCN(Cc1nc2ccccc2o1)CC(O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c1-20(10-15(21)12-6-8-13(18)9-7-12)11-17-19-14-4-2-3-5-16(14)22-17/h2-9,15,21H,10-11H2,1H3
InChIKeySTCNDHBJWHXBSC-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.13
Rot. Bonds5

About 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol

2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol (PubChem CID 111101944) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
PubChem CID111101944
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol
SMILESCN(Cc1nc2ccccc2o1)CC(O)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c1-20(10-15(21)12-6-8-13(18)9-7-12)11-17-19-14-4-2-3-5-16(14)22-17/h2-9,15,21H,10-11H2,1H3
InChIKeySTCNDHBJWHXBSC-UHFFFAOYSA-N
XLogP3.13
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol (CID 111101944) is 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol is CN(Cc1nc2ccccc2o1)CC(O)c1ccc(F)cc1.
What is the InChIKey of 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol?
The InChIKey is STCNDHBJWHXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-20(10-15(21)12-6-8-13(18)9-7-12)11-17-19-14-4-2-3-5-16(14)22-17/h2-9,15,21H,10-11H2,1H3.
What are the key properties of 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol?
2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol has a molecular weight of 300.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzoxazol-2-ylmethyl(methyl)amino]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 111101944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).