7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole

C16H21FN2O — CID 166557061

IUPAC7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CN3CCCCC3)cc(F)c2o1
InChIInChI=1S/C16H21FN2O/c1-11(2)16-18-14-9-12(8-13(17)15(14)20-16)10-19-6-4-3-5-7-19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyGWQSZMAOILXEGK-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.08
Rot. Bonds3

About 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole

7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole (PubChem CID 166557061) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole
PubChem CID166557061
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CN3CCCCC3)cc(F)c2o1
InChIInChI=1S/C16H21FN2O/c1-11(2)16-18-14-9-12(8-13(17)15(14)20-16)10-19-6-4-3-5-7-19/h8-9,11H,3-7,10H2,1-2H3
InChIKeyGWQSZMAOILXEGK-UHFFFAOYSA-N
XLogP4.08
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-5-yl)methylamino]cyclopentan-1-ol
CID 166557590
5-[[(3aR,6aS)-2,3a,4,5,6,6a-hexahydrocyclopenta[d][1,3]oxazol-3-yl]methyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazole
CID 176752704
1-(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)-N-methylmethanamine;cyclopentane
CID 166557075
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
[7-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazol-5-yl]methanol
CID 166557542
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
(7-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-yl)methanamine
CID 166557495
oxolane;[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanamine
CID 166557567
1-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 170587450
azetidine;2-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol
CID 166556824
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
1-[[3-methoxy-4-propan-2-yl-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 170589044

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole (CID 166557061) is 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole is CC(C)c1nc2cc(CN3CCCCC3)cc(F)c2o1.
What is the InChIKey of 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is GWQSZMAOILXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-11(2)16-18-14-9-12(8-13(17)15(14)20-16)10-19-6-4-3-5-7-19/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole?
7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 276.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(piperidin-1-ylmethyl)-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 166557061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).