4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

C20H13ClF3N3O3 — CID 139409991

IUPAC4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1ccc(Cl)cc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C20H13ClF3N3O3/c21-13-6-7-15(29-20(22,23)24)12(9-13)11-28-16-4-1-5-17-18(16)19(27-30-17)26-14-3-2-8-25-10-14/h1-10H,11H2,(H,26,27)
InChIKeyNTUYBBFMKVDLJS-UHFFFAOYSA-N
MW435.79 g/mol
LogP6.10
Rot. Bonds6

About 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine

4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (PubChem CID 139409991) has the molecular formula C20H13ClF3N3O3 and a molecular weight of 435.79 g/mol. Its IUPAC name is 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
PubChem CID139409991
Molecular FormulaC20H13ClF3N3O3
Molecular Weight435.79 g/mol
Exact Mass435.06
IUPAC Name4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1ccc(Cl)cc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C20H13ClF3N3O3/c21-13-6-7-15(29-20(22,23)24)12(9-13)11-28-16-4-1-5-17-18(16)19(27-30-17)26-14-3-2-8-25-10-14/h1-10H,11H2,(H,26,27)
InChIKeyNTUYBBFMKVDLJS-UHFFFAOYSA-N
XLogP6.10
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.79
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine (CID 139409991) is 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is FC(F)(F)Oc1ccc(Cl)cc1COc1cccc2onc(Nc3cccnc3)c12.
What is the InChIKey of 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
The InChIKey is NTUYBBFMKVDLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O3/c21-13-6-7-15(29-20(22,23)24)12(9-13)11-28-16-4-1-5-17-18(16)19(27-30-17)26-14-3-2-8-25-10-14/h1-10H,11H2,(H,26,27).
What are the key properties of 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine?
4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine has a molecular weight of 435.79 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-(trifluoromethoxy)phenyl]methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 139409991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).