3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine

C13H15F3N2O — CID 115061053

IUPAC3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
SMILESNCCCC1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-5-3-9(4-6-10)12-18-11(8-19-12)2-1-7-17/h3-6,11H,1-2,7-8,17H2
InChIKeyNJKQSXKHIZJMQS-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine

3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine (PubChem CID 115061053) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
PubChem CID115061053
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
SMILESNCCCC1COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-5-3-9(4-6-10)12-18-11(8-19-12)2-1-7-17/h3-6,11H,1-2,7-8,17H2
InChIKeyNJKQSXKHIZJMQS-UHFFFAOYSA-N
XLogP2.59
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine?
The IUPAC name of 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine (CID 115061053) is 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine is NCCCC1COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine?
The InChIKey is NJKQSXKHIZJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)10-5-3-9(4-6-10)12-18-11(8-19-12)2-1-7-17/h3-6,11H,1-2,7-8,17H2.
What are the key properties of 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine?
3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine has a molecular weight of 272.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine is sourced from PubChem (CID 115061053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).