3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine

C13H8F3N3O — CID 117447463

IUPAC3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(C(F)(F)F)cncc3c2)no1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)10-6-18-5-8-3-7(1-2-9(8)10)11-4-12(17)20-19-11/h1-6H,17H2
InChIKeyJEDVTAIOLKUZPW-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.49
Rot. Bonds1

About 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine

3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine (PubChem CID 117447463) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine
PubChem CID117447463
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine
SMILESNc1cc(-c2ccc3c(C(F)(F)F)cncc3c2)no1
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)10-6-18-5-8-3-7(1-2-9(8)10)11-4-12(17)20-19-11/h1-6H,17H2
InChIKeyJEDVTAIOLKUZPW-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethylisoquinolin-7-yl)-1,2-oxazol-5-amine
CID 117350737
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,2-oxazol-5-amine
CID 117494983
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazol-5-amine
CID 117321318
5-(4-tert-butylisoquinolin-7-yl)-1,2-oxazol-3-amine
CID 117421809
3-(3-methylisoquinolin-7-yl)-1,2-oxazol-5-amine
CID 117323198
4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
CID 117424153
3-(2-methyl-1-benzofuran-5-yl)-1,2-oxazol-5-amine
CID 117305294
3-(5-amino-1,2-oxazol-3-yl)-6-(trifluoromethyl)benzene-1,2-diol
CID 136963417
N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine
CID 117356971
3-(3-chlorophenyl)-1,2-oxazol-5-amine
CID 3382841
3-[4-(difluoromethoxy)phenyl]-1,2-oxazol-5-amine
CID 28603394
3-[4-(difluoromethylsulfanyl)phenyl]-1,2-oxazol-5-amine
CID 117357277

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine (CID 117447463) is 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine is Nc1cc(-c2ccc3c(C(F)(F)F)cncc3c2)no1.
What is the InChIKey of 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine?
The InChIKey is JEDVTAIOLKUZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)10-6-18-5-8-3-7(1-2-9(8)10)11-4-12(17)20-19-11/h1-6H,17H2.
What are the key properties of 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine?
3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine has a molecular weight of 279.22 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)isoquinolin-7-yl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117447463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).