1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine

C20H18F3N3O — CID 11964241

IUPAC1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)14-7-4-13(5-8-14)18-11-25-19(27-18)26-17-3-1-2-12-6-9-15(24)10-16(12)17/h1-5,7-8,11,15H,6,9-10,24H2,(H,25,26)
InChIKeyCAZPUPYLGDBILQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.92
Rot. Bonds3

About 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine

1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine (PubChem CID 11964241) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine.

Molecular Properties

Compound Name1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
PubChem CID11964241
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine
SMILESNC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)14-7-4-13(5-8-14)18-11-25-19(27-18)26-17-3-1-2-12-6-9-15(24)10-16(12)17/h1-5,7-8,11,15H,6,9-10,24H2,(H,25,26)
InChIKeyCAZPUPYLGDBILQ-UHFFFAOYSA-N
XLogP4.92
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The IUPAC name of 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine (CID 11964241) is 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine.
What is the SMILES notation for 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The canonical SMILES for 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine is NC1CCc2cccc(Nc3ncc(-c4ccc(C(F)(F)F)cc4)o3)c2C1.
What is the InChIKey of 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
The InChIKey is CAZPUPYLGDBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)14-7-4-13(5-8-14)18-11-25-19(27-18)26-17-3-1-2-12-6-9-15(24)10-16(12)17/h1-5,7-8,11,15H,6,9-10,24H2,(H,25,26).
What are the key properties of 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine?
1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine has a molecular weight of 373.38 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-5,6,7,8-tetrahydronaphthalene-1,7-diamine is sourced from PubChem (CID 11964241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).