2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole

C13H13F3N2O — CID 71915904

IUPAC2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(CN3CCCC3)nc2c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-3-4-11-10(7-9)17-12(19-11)8-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2
InChIKeyKRGBVPHJUJGEOC-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.44
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 71915904) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID71915904
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(CN3CCCC3)nc2c1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)9-3-4-11-10(7-9)17-12(19-11)8-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2
InChIKeyKRGBVPHJUJGEOC-UHFFFAOYSA-N
XLogP3.44
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methyl]-1,3-benzoxazole
CID 24618098
2-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 138001082
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
3-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 136532121
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[4-(trifluoromethyl)phenoxy]-1,3-benzoxazole
CID 151628459
[1-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]cyclobutyl]methanamine
CID 81196356
2-(azetidin-1-ylmethyl)-N-methyl-1,3-benzoxazol-5-amine
CID 167253315
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
1-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclobutan-1-amine
CID 81198454
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 157459710
5-(azepan-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 6485769

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 71915904) is 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(CN3CCCC3)nc2c1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is KRGBVPHJUJGEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)9-3-4-11-10(7-9)17-12(19-11)8-18-5-1-2-6-18/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 270.25 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 71915904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).