3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C8H12FNO2 — CID 154059476

IUPAC3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCCC2N1CF
InChIInChI=1S/C8H12FNO2/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h6-7H,1-5H2
InChIKeyBQKOSGFDFKYLEL-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.68
Rot. Bonds1

About 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 154059476) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID154059476
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1OC2CCCCC2N1CF
InChIInChI=1S/C8H12FNO2/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h6-7H,1-5H2
InChIKeyBQKOSGFDFKYLEL-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 89315721
3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
CID 105451971
(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 176752736
3-(piperidin-2-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 105482162
N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide
CID 140689790
(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101144665
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046
(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 134865527
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101376014
N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
CID 140795818
(3aS,7aR)-3-(9H-fluoren-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101164096
3-benzyl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazole-2,5-dione
CID 89439989

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 154059476) is 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1OC2CCCCC2N1CF.
What is the InChIKey of 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is BQKOSGFDFKYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO2/c9-5-10-6-3-1-2-4-7(6)12-8(10)11/h6-7H,1-5H2.
What are the key properties of 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 173.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 154059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).