N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine

C16H13BrF3N3O — CID 155344318

IUPACN-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(C2CC(Br)=NO2)cc1Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-8-14(17)23-24-13)6-12(9)22-15-7-11(4-5-21-15)16(18,19)20/h2-7,13H,8H2,1H3,(H,21,22)
InChIKeyAFZCHIQOELYQPI-UHFFFAOYSA-N
MW400.20 g/mol
LogP5.32
Rot. Bonds3

About N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine

N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 155344318) has the molecular formula C16H13BrF3N3O and a molecular weight of 400.20 g/mol. Its IUPAC name is N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID155344318
Molecular FormulaC16H13BrF3N3O
Molecular Weight400.20 g/mol
Exact Mass399.02
IUPAC NameN-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCc1ccc(C2CC(Br)=NO2)cc1Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-8-14(17)23-24-13)6-12(9)22-15-7-11(4-5-21-15)16(18,19)20/h2-7,13H,8H2,1H3,(H,21,22)
InChIKeyAFZCHIQOELYQPI-UHFFFAOYSA-N
XLogP5.32
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.20
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine (CID 155344318) is N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine is Cc1ccc(C2CC(Br)=NO2)cc1Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is AFZCHIQOELYQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c1-9-2-3-10(13-8-14(17)23-24-13)6-12(9)22-15-7-11(4-5-21-15)16(18,19)20/h2-7,13H,8H2,1H3,(H,21,22).
What are the key properties of N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine?
N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 400.20 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-methylphenyl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 155344318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).