2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine

C20H15ClF2N4O — CID 10453647

IUPAC2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESFC(F)(CNc1cccc2oc(Nc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C20H15ClF2N4O/c21-13-5-3-6-14(11-13)26-19-27-18-15(7-4-8-16(18)28-19)25-12-20(22,23)17-9-1-2-10-24-17/h1-11,25H,12H2,(H,26,27)
InChIKeyUJCQELQFYCZTIW-UHFFFAOYSA-N
MW400.82 g/mol
LogP5.82
Rot. Bonds6

About 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine

2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 10453647) has the molecular formula C20H15ClF2N4O and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID10453647
Molecular FormulaC20H15ClF2N4O
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESFC(F)(CNc1cccc2oc(Nc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C20H15ClF2N4O/c21-13-5-3-6-14(11-13)26-19-27-18-15(7-4-8-16(18)28-19)25-12-20(22,23)17-9-1-2-10-24-17/h1-11,25H,12H2,(H,26,27)
InChIKeyUJCQELQFYCZTIW-UHFFFAOYSA-N
XLogP5.82
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.82
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine (CID 10453647) is 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine is FC(F)(CNc1cccc2oc(Nc3cccc(Cl)c3)nc12)c1ccccn1.
What is the InChIKey of 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is UJCQELQFYCZTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O/c21-13-5-3-6-14(11-13)26-19-27-18-15(7-4-8-16(18)28-19)25-12-20(22,23)17-9-1-2-10-24-17/h1-11,25H,12H2,(H,26,27).
What are the key properties of 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 400.82 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chlorophenyl)-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 10453647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).