5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine

C12H12F2N2O2 — CID 117388330

IUPAC5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine
SMILESCOc1c(-c2cc(N)no2)cccc1C(C)(F)F
InChIInChI=1S/C12H12F2N2O2/c1-12(13,14)8-5-3-4-7(11(8)17-2)9-6-10(15)16-18-9/h3-6H,1-2H3,(H2,15,16)
InChIKeyTYPOUQCWSJHCEI-UHFFFAOYSA-N
MW254.24 g/mol
LogP3.04
Rot. Bonds3

About 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine

5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine (PubChem CID 117388330) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine
PubChem CID117388330
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine
SMILESCOc1c(-c2cc(N)no2)cccc1C(C)(F)F
InChIInChI=1S/C12H12F2N2O2/c1-12(13,14)8-5-3-4-7(11(8)17-2)9-6-10(15)16-18-9/h3-6H,1-2H3,(H2,15,16)
InChIKeyTYPOUQCWSJHCEI-UHFFFAOYSA-N
XLogP3.04
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine (CID 117388330) is 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine is COc1c(-c2cc(N)no2)cccc1C(C)(F)F.
What is the InChIKey of 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine?
The InChIKey is TYPOUQCWSJHCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-12(13,14)8-5-3-4-7(11(8)17-2)9-6-10(15)16-18-9/h3-6H,1-2H3,(H2,15,16).
What are the key properties of 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine?
5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine has a molecular weight of 254.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoroethyl)-2-methoxyphenyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 117388330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).