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

C21H16ClF2N3O — CID 10023890

IUPAC2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C21H16ClF2N3O/c22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18/h1-11,26H,12-13H2
InChIKeyZDKOJCSVGWNASN-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.67
Rot. Bonds6

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

2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (PubChem CID 10023890) has the molecular formula C21H16ClF2N3O and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
PubChem CID10023890
Molecular FormulaC21H16ClF2N3O
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C21H16ClF2N3O/c22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18/h1-11,26H,12-13H2
InChIKeyZDKOJCSVGWNASN-UHFFFAOYSA-N
XLogP5.67
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (CID 10023890) is 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is FC(F)(CNc1cccc2oc(Cc3cccc(Cl)c3)nc12)c1ccccn1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The InChIKey is ZDKOJCSVGWNASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O/c22-15-6-3-5-14(11-15)12-19-27-20-16(7-4-8-17(20)28-19)26-13-21(23,24)18-9-1-2-10-25-18/h1-11,26H,12-13H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine has a molecular weight of 399.83 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10023890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).