6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C22H14F3N3O — CID 45484877

IUPAC6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4ccc5[nH]ccc5c4)ccc23)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)16-3-5-17(6-4-16)27-21-18-7-1-14(12-20(18)29-28-21)13-2-8-19-15(11-13)9-10-26-19/h1-12,26H,(H,27,28)
InChIKeyIFPPNHNWRMFTHD-UHFFFAOYSA-N
MW393.37 g/mol
LogP6.74
Rot. Bonds3

About 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 45484877) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID45484877
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)c1ccc(Nc2noc3cc(-c4ccc5[nH]ccc5c4)ccc23)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)16-3-5-17(6-4-16)27-21-18-7-1-14(12-20(18)29-28-21)13-2-8-19-15(11-13)9-10-26-19/h1-12,26H,(H,27,28)
InChIKeyIFPPNHNWRMFTHD-UHFFFAOYSA-N
XLogP6.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 45484877) is 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is FC(F)(F)c1ccc(Nc2noc3cc(-c4ccc5[nH]ccc5c4)ccc23)cc1.
What is the InChIKey of 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is IFPPNHNWRMFTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)16-3-5-17(6-4-16)27-21-18-7-1-14(12-20(18)29-28-21)13-2-8-19-15(11-13)9-10-26-19/h1-12,26H,(H,27,28).
What are the key properties of 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 393.37 g/mol, XLogP of 6.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-5-yl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 45484877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).