1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone

C9H10FNO2 — CID 105440426

IUPAC1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone
SMILESCC(=O)c1noc2c1C(F)CCC2
InChIInChI=1S/C9H10FNO2/c1-5(12)9-8-6(10)3-2-4-7(8)13-11-9/h6H,2-4H2,1H3
InChIKeyFLGAWOJZHSGCPP-UHFFFAOYSA-N
MW183.18 g/mol
LogP2.22
Rot. Bonds1

About 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone

1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone (PubChem CID 105440426) has the molecular formula C9H10FNO2 and a molecular weight of 183.18 g/mol. Its IUPAC name is 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone
PubChem CID105440426
Molecular FormulaC9H10FNO2
Molecular Weight183.18 g/mol
Exact Mass183.07
IUPAC Name1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone
SMILESCC(=O)c1noc2c1C(F)CCC2
InChIInChI=1S/C9H10FNO2/c1-5(12)9-8-6(10)3-2-4-7(8)13-11-9/h6H,2-4H2,1H3
InChIKeyFLGAWOJZHSGCPP-UHFFFAOYSA-N
XLogP2.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluoro-4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
CID 105439971
1-(3-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)ethanone
CID 13493138
1-(4-fluoro-4-methyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethanone
CID 105450525
4-fluoro-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
CID 83853763
1-(5,5-dioxo-4,6-dihydrothieno[3,4-d][1,2]oxazol-3-yl)ethanone
CID 82397345
N-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 3245435
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methanone
CID 102553157
[(2S)-2-cyclopentylpyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 124572810
4-cyclopentyl-5-methoxy-1,2-oxazole-3-carboxylic acid
CID 105464783
3-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,2]oxazole-4-carboxylic acid
CID 83861487
tert-butyl N-(3-ethoxy-4,5,6,7-tetrahydro-1,2-benzoxazol-4-yl)carbamate
CID 10755338
[4-(methylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 10062304

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone?
The IUPAC name of 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone (CID 105440426) is 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone?
The canonical SMILES for 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone is CC(=O)c1noc2c1C(F)CCC2.
What is the InChIKey of 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone?
The InChIKey is FLGAWOJZHSGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO2/c1-5(12)9-8-6(10)3-2-4-7(8)13-11-9/h6H,2-4H2,1H3.
What are the key properties of 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone?
1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone has a molecular weight of 183.18 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanone is sourced from PubChem (CID 105440426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).