6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one

C11H16FNO2 — CID 90843090

IUPAC6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one
SMILESC=C1CC2C(CC1F)OC(=O)N2C(C)C
InChIInChI=1S/C11H16FNO2/c1-6(2)13-9-4-7(3)8(12)5-10(9)15-11(13)14/h6,8-10H,3-5H2,1-2H3
InChIKeyYLKCYAHIHCQREW-UHFFFAOYSA-N
MW213.25 g/mol
LogP2.27
Rot. Bonds1

About 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one

6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one (PubChem CID 90843090) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one
PubChem CID90843090
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one
SMILESC=C1CC2C(CC1F)OC(=O)N2C(C)C
InChIInChI=1S/C11H16FNO2/c1-6(2)13-9-4-7(3)8(12)5-10(9)15-11(13)14/h6,8-10H,3-5H2,1-2H3
InChIKeyYLKCYAHIHCQREW-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one?
The IUPAC name of 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one (CID 90843090) is 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one?
The canonical SMILES for 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one is C=C1CC2C(CC1F)OC(=O)N2C(C)C.
What is the InChIKey of 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one?
The InChIKey is YLKCYAHIHCQREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-6(2)13-9-4-7(3)8(12)5-10(9)15-11(13)14/h6,8-10H,3-5H2,1-2H3.
What are the key properties of 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one?
6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one has a molecular weight of 213.25 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methylidene-3-propan-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzoxazol-2-one is sourced from PubChem (CID 90843090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).