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

C22H18ClF2N3O — CID 10047384

IUPAC2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(CCc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C22H18ClF2N3O/c23-16-6-3-5-15(13-16)10-11-20-28-21-17(7-4-8-18(21)29-20)27-14-22(24,25)19-9-1-2-12-26-19/h1-9,12-13,27H,10-11,14H2
InChIKeyHUUNBONLLMRNTE-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.87
Rot. Bonds7

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

2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (PubChem CID 10047384) has the molecular formula C22H18ClF2N3O and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
PubChem CID10047384
Molecular FormulaC22H18ClF2N3O
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine
SMILESFC(F)(CNc1cccc2oc(CCc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C22H18ClF2N3O/c23-16-6-3-5-15(13-16)10-11-20-28-21-17(7-4-8-18(21)29-20)27-14-22(24,25)19-9-1-2-12-26-19/h1-9,12-13,27H,10-11,14H2
InChIKeyHUUNBONLLMRNTE-UHFFFAOYSA-N
XLogP5.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine (CID 10047384) is 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is FC(F)(CNc1cccc2oc(CCc3cccc(Cl)c3)nc12)c1ccccn1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
The InChIKey is HUUNBONLLMRNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O/c23-16-6-3-5-15(13-16)10-11-20-28-21-17(7-4-8-18(21)29-20)27-14-22(24,25)19-9-1-2-12-26-19/h1-9,12-13,27H,10-11,14H2.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine?
2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine has a molecular weight of 413.86 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazol-4-amine is sourced from PubChem (CID 10047384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).