1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one

C11H8F3NO2 — CID 167601007

IUPAC1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
SMILESCc1nc2ccc(CC(=O)C(F)(F)F)cc2o1
InChIInChI=1S/C11H8F3NO2/c1-6-15-8-3-2-7(4-9(8)17-6)5-10(16)11(12,13)14/h2-4H,5H2,1H3
InChIKeySGYJCBCLCTXQOR-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.81
Rot. Bonds2

About 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one

1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one (PubChem CID 167601007) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
PubChem CID167601007
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one
SMILESCc1nc2ccc(CC(=O)C(F)(F)F)cc2o1
InChIInChI=1S/C11H8F3NO2/c1-6-15-8-3-2-7(4-9(8)17-6)5-10(16)11(12,13)14/h2-4H,5H2,1H3
InChIKeySGYJCBCLCTXQOR-UHFFFAOYSA-N
XLogP2.81
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyl-1,3-benzoxazol-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110772058
N-(2,4-difluorophenyl)-2-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 110772044
3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110804061
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
2-(4-fluorophenyl)-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 110791067
2-(3-fluorophenyl)-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 110791108
2-amino-3-(2-methyl-1,3-benzoxazol-6-yl)propanamide
CID 116850890
N-(3-amino-2-methylpropyl)-2-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 115271704
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one (CID 167601007) is 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one is Cc1nc2ccc(CC(=O)C(F)(F)F)cc2o1.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one?
The InChIKey is SGYJCBCLCTXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-6-15-8-3-2-7(4-9(8)17-6)5-10(16)11(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one?
1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one has a molecular weight of 243.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methyl-1,3-benzoxazol-6-yl)propan-2-one is sourced from PubChem (CID 167601007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).