4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole

C13H16ClF2NO — CID 121410831

IUPAC4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole
SMILESFC1(F)CCC(c2noc(C3CC3)c2CCl)CC1
InChIInChI=1S/C13H16ClF2NO/c14-7-10-11(17-18-12(10)9-1-2-9)8-3-5-13(15,16)6-4-8/h8-9H,1-7H2
InChIKeyIYEVBKZVDMDNFW-UHFFFAOYSA-N
MW275.73 g/mol
LogP4.58
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole

4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole (PubChem CID 121410831) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole
PubChem CID121410831
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole
SMILESFC1(F)CCC(c2noc(C3CC3)c2CCl)CC1
InChIInChI=1S/C13H16ClF2NO/c14-7-10-11(17-18-12(10)9-1-2-9)8-3-5-13(15,16)6-4-8/h8-9H,1-7H2
InChIKeyIYEVBKZVDMDNFW-UHFFFAOYSA-N
XLogP4.58
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 54.58
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-(4,4-difluorocyclohexyl)-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole (CID 121410831) is 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole is FC1(F)CCC(c2noc(C3CC3)c2CCl)CC1.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole?
The InChIKey is IYEVBKZVDMDNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c14-7-10-11(17-18-12(10)9-1-2-9)8-3-5-13(15,16)6-4-8/h8-9H,1-7H2.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole?
4-(chloromethyl)-5-cyclopropyl-3-(4,4-difluorocyclohexyl)-1,2-oxazole has a molecular weight of 275.73 g/mol, XLogP of 4.58, 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-(4,4-difluorocyclohexyl)-1,2-oxazole is sourced from PubChem (CID 121410831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).