4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole

C14H17ClF3NO — CID 86704396

IUPAC4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
SMILESFC(F)(F)[C@@H]1CCCC[C@H]1c1noc(C2CC2)c1CCl
InChIInChI=1S/C14H17ClF3NO/c15-7-10-12(19-20-13(10)8-5-6-8)9-3-1-2-4-11(9)14(16,17)18/h8-9,11H,1-7H2/t9-,11-/m1/s1
InChIKeyYHSALSCMFKFJSA-MWLCHTKSSA-N
MW307.74 g/mol
LogP5.13
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole

4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole (PubChem CID 86704396) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
PubChem CID86704396
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
SMILESFC(F)(F)[C@@H]1CCCC[C@H]1c1noc(C2CC2)c1CCl
InChIInChI=1S/C14H17ClF3NO/c15-7-10-12(19-20-13(10)8-5-6-8)9-3-1-2-4-11(9)14(16,17)18/h8-9,11H,1-7H2/t9-,11-/m1/s1
InChIKeyYHSALSCMFKFJSA-MWLCHTKSSA-N
XLogP5.13
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.74
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole (CID 86704396) is 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole is FC(F)(F)[C@@H]1CCCC[C@H]1c1noc(C2CC2)c1CCl.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole?
The InChIKey is YHSALSCMFKFJSA-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c15-7-10-12(19-20-13(10)8-5-6-8)9-3-1-2-4-11(9)14(16,17)18/h8-9,11H,1-7H2/t9-,11-/m1/s1.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole?
4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole has a molecular weight of 307.74 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyclopropyl-3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole is sourced from PubChem (CID 86704396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).