2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole

C14H12F3NO — CID 157459710

IUPAC2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCC12CC(c3nc4cc(C(F)(F)F)ccc4o3)(C1)C2
InChIInChI=1S/C14H12F3NO/c1-12-5-13(6-12,7-12)11-18-9-4-8(14(15,16)17)2-3-10(9)19-11/h2-4H,5-7H2,1H3
InChIKeyNGUMGLAROLYWCM-UHFFFAOYSA-N
MW267.25 g/mol
LogP4.29
Rot. Bonds1

About 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 157459710) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID157459710
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCC12CC(c3nc4cc(C(F)(F)F)ccc4o3)(C1)C2
InChIInChI=1S/C14H12F3NO/c1-12-5-13(6-12,7-12)11-18-9-4-8(14(15,16)17)2-3-10(9)19-11/h2-4H,5-7H2,1H3
InChIKeyNGUMGLAROLYWCM-UHFFFAOYSA-N
XLogP4.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclobutan-1-amine
CID 81198454
3-methyl-1-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclohexan-1-amine
CID 81198860
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
2-(2-piperazin-1-ylethylsulfanyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 23092423
2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 51030999
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
2-ethyl-2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-1-amine
CID 115430669
[1-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]cyclobutyl]methanamine
CID 81196356
2-morpholin-2-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 81197827
6-(trifluoromethyl)-1,4-benzoxazin-2-one
CID 154423234
2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]cyclopentan-1-amine
CID 81196528

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 157459710) is 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole is CC12CC(c3nc4cc(C(F)(F)F)ccc4o3)(C1)C2.
What is the InChIKey of 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is NGUMGLAROLYWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-12-5-13(6-12,7-12)11-18-9-4-8(14(15,16)17)2-3-10(9)19-11/h2-4H,5-7H2,1H3.
What are the key properties of 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 267.25 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 157459710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).