5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine

C20H14F3N3O — CID 10044577

IUPAC5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc(CC(Nc2nc3cc(F)c(F)cc3o2)c2ccccn2)cc1
InChIInChI=1S/C20H14F3N3O/c21-13-6-4-12(5-7-13)9-17(16-3-1-2-8-24-16)25-20-26-18-10-14(22)15(23)11-19(18)27-20/h1-8,10-11,17H,9H2,(H,25,26)
InChIKeyLHUJWZKZQRJFRN-UHFFFAOYSA-N
MW369.35 g/mol
LogP5.04
Rot. Bonds5

About 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine

5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine (PubChem CID 10044577) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
PubChem CID10044577
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine
SMILESFc1ccc(CC(Nc2nc3cc(F)c(F)cc3o2)c2ccccn2)cc1
InChIInChI=1S/C20H14F3N3O/c21-13-6-4-12(5-7-13)9-17(16-3-1-2-8-24-16)25-20-26-18-10-14(22)15(23)11-19(18)27-20/h1-8,10-11,17H,9H2,(H,25,26)
InChIKeyLHUJWZKZQRJFRN-UHFFFAOYSA-N
XLogP5.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine (CID 10044577) is 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine is Fc1ccc(CC(Nc2nc3cc(F)c(F)cc3o2)c2ccccn2)cc1.
What is the InChIKey of 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine?
The InChIKey is LHUJWZKZQRJFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-13-6-4-12(5-7-13)9-17(16-3-1-2-8-24-16)25-20-26-18-10-14(22)15(23)11-19(18)27-20/h1-8,10-11,17H,9H2,(H,25,26).
What are the key properties of 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine?
5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine has a molecular weight of 369.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-[2-(4-fluorophenyl)-1-pyridin-2-ylethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 10044577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).