3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine

C12H12ClFN2O — CID 82879725

IUPAC3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESNCCCc1ncc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C12H12ClFN2O/c13-9-6-8(3-4-10(9)14)11-7-16-12(17-11)2-1-5-15/h3-4,6-7H,1-2,5,15H2
InChIKeyZSQYSGNNQQFOQZ-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.03
Rot. Bonds4

About 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine

3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine (PubChem CID 82879725) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine
PubChem CID82879725
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine
SMILESNCCCc1ncc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C12H12ClFN2O/c13-9-6-8(3-4-10(9)14)11-7-16-12(17-11)2-1-5-15/h3-4,6-7H,1-2,5,15H2
InChIKeyZSQYSGNNQQFOQZ-UHFFFAOYSA-N
XLogP3.03
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine (CID 82879725) is 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine is NCCCc1ncc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine?
The InChIKey is ZSQYSGNNQQFOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-9-6-8(3-4-10(9)14)11-7-16-12(17-11)2-1-5-15/h3-4,6-7H,1-2,5,15H2.
What are the key properties of 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine?
3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine has a molecular weight of 254.69 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-fluorophenyl)-1,3-oxazol-2-yl]propan-1-amine is sourced from PubChem (CID 82879725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).