ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate

C12H17F2NO3 — CID 103199083

IUPACethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(CC(C)CC)nc1C(F)F
InChIInChI=1S/C12H17F2NO3/c1-4-7(3)6-8-15-9(11(13)14)10(18-8)12(16)17-5-2/h7,11H,4-6H2,1-3H3
InChIKeyMPZHBDXBGBWQAV-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.38
Rot. Bonds6

About ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate

ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate (PubChem CID 103199083) has the molecular formula C12H17F2NO3 and a molecular weight of 261.27 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate
PubChem CID103199083
Molecular FormulaC12H17F2NO3
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Nameethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1oc(CC(C)CC)nc1C(F)F
InChIInChI=1S/C12H17F2NO3/c1-4-7(3)6-8-15-9(11(13)14)10(18-8)12(16)17-5-2/h7,11H,4-6H2,1-3H3
InChIKeyMPZHBDXBGBWQAV-UHFFFAOYSA-N
XLogP3.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate (CID 103199083) is ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1oc(CC(C)CC)nc1C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate?
The InChIKey is MPZHBDXBGBWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3/c1-4-7(3)6-8-15-9(11(13)14)10(18-8)12(16)17-5-2/h7,11H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate has a molecular weight of 261.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-2-(2-methylbutyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 103199083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).