2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine

C21H15Cl2F2N3O — CID 10048535

IUPAC2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1
InChIInChI=1S/C21H15Cl2F2N3O/c22-14-7-8-15(23)13(10-14)11-19-28-20-16(4-3-5-17(20)29-19)27-12-21(24,25)18-6-1-2-9-26-18/h1-10,27H,11-12H2
InChIKeyXJXJXCYHRDBBJX-UHFFFAOYSA-N
MW434.27 g/mol
LogP6.32
Rot. Bonds6

About 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine

2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (PubChem CID 10048535) has the molecular formula C21H15Cl2F2N3O and a molecular weight of 434.27 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
PubChem CID10048535
Molecular FormulaC21H15Cl2F2N3O
Molecular Weight434.27 g/mol
Exact Mass433.06
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1
InChIInChI=1S/C21H15Cl2F2N3O/c22-14-7-8-15(23)13(10-14)11-19-28-20-16(4-3-5-17(20)29-19)27-12-21(24,25)18-6-1-2-9-26-18/h1-10,27H,11-12H2
InChIKeyXJXJXCYHRDBBJX-UHFFFAOYSA-N
XLogP6.32
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.27
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (CID 10048535) is 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is FC(F)(CNc1cccc2oc(Cc3cc(Cl)ccc3Cl)nc12)c1ccccn1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The InChIKey is XJXJXCYHRDBBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F2N3O/c22-14-7-8-15(23)13(10-14)11-19-28-20-16(4-3-5-17(20)29-19)27-12-21(24,25)18-6-1-2-9-26-18/h1-10,27H,11-12H2.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine has a molecular weight of 434.27 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10048535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).