4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole

C11H13ClFNO — CID 90701663

IUPAC4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole
SMILESC=C1C(F)CC(Cl)C2N=C(C3CC3)OC12
InChIInChI=1S/C11H13ClFNO/c1-5-8(13)4-7(12)9-10(5)15-11(14-9)6-2-3-6/h6-10H,1-4H2
InChIKeyQNRBMXFPYMMUEV-UHFFFAOYSA-N
MW229.68 g/mol
LogP2.47
Rot. Bonds1

About 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole

4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole (PubChem CID 90701663) has the molecular formula C11H13ClFNO and a molecular weight of 229.68 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole
PubChem CID90701663
Molecular FormulaC11H13ClFNO
Molecular Weight229.68 g/mol
Exact Mass229.07
IUPAC Name4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole
SMILESC=C1C(F)CC(Cl)C2N=C(C3CC3)OC12
InChIInChI=1S/C11H13ClFNO/c1-5-8(13)4-7(12)9-10(5)15-11(14-9)6-2-3-6/h6-10H,1-4H2
InChIKeyQNRBMXFPYMMUEV-UHFFFAOYSA-N
XLogP2.47
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.68
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole with MolForge

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Related Compounds

2-chloro-4-fluoro-5-methylidenecyclohexan-1-ol
CID 91430722
2-cyclopropyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-6-ol
CID 115066260
1,3,5-trifluoro-2-methylidenecyclohexane
CID 123193679
1,3-difluoro-2-methylidenecyclohexane
CID 90807562
(1S,4S)-2,3-dimethylidenebicyclo[2.2.1]heptane
CID 50919081
(1S,2S,4S,5S)-1,2,4,5-tetrachlorocyclohexane
CID 91753323
3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile
CID 91265103
1,3-difluoro-5-methoxy-2-methylidenecyclohexane
CID 91554036
3-methyl-8-methylidenebicyclo[3.2.1]octane
CID 90879881
(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one
CID 24974137
5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 14819893
(2R)-2-methyl-3-methylidenebicyclo[2.2.1]heptane
CID 91747572

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole?
The IUPAC name of 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole (CID 90701663) is 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole.
What is the SMILES notation for 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole?
The canonical SMILES for 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole is C=C1C(F)CC(Cl)C2N=C(C3CC3)OC12.
What is the InChIKey of 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole?
The InChIKey is QNRBMXFPYMMUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO/c1-5-8(13)4-7(12)9-10(5)15-11(14-9)6-2-3-6/h6-10H,1-4H2.
What are the key properties of 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole?
4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole has a molecular weight of 229.68 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-6-fluoro-7-methylidene-4,5,6,7a-tetrahydro-3aH-1,3-benzoxazole is sourced from PubChem (CID 90701663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).