2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

C12H11BrF3N3O — CID 79798841

IUPAC2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(Cc2cccc(Br)c2)no1)C(F)(F)F
InChIInChI=1S/C12H11BrF3N3O/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-7-3-2-4-8(13)5-7/h2-5H,6,17H2,1H3
InChIKeyHAZQKFHTEJVBPG-UHFFFAOYSA-N
MW350.14 g/mol
LogP3.16
Rot. Bonds3

About 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine

2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (PubChem CID 79798841) has the molecular formula C12H11BrF3N3O and a molecular weight of 350.14 g/mol. Its IUPAC name is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.

Molecular Properties

Compound Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
PubChem CID79798841
Molecular FormulaC12H11BrF3N3O
Molecular Weight350.14 g/mol
Exact Mass349.00
IUPAC Name2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
SMILESCC(N)(c1nc(Cc2cccc(Br)c2)no1)C(F)(F)F
InChIInChI=1S/C12H11BrF3N3O/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-7-3-2-4-8(13)5-7/h2-5H,6,17H2,1H3
InChIKeyHAZQKFHTEJVBPG-UHFFFAOYSA-N
XLogP3.16
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 43645193
1,1,1-trifluoro-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 79799032
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-ol
CID 63742871
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
1,1,1-trifluoro-2-(3-propyl-1,2,4-oxadiazol-5-yl)propan-2-amine
CID 79798158
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 62595611
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
CID 63617374
(2S)-2-amino-2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 93244209
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81078926
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 79798935
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 63349046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The IUPAC name of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine (CID 79798841) is 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine.
What is the SMILES notation for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The canonical SMILES for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is CC(N)(c1nc(Cc2cccc(Br)c2)no1)C(F)(F)F.
What is the InChIKey of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
The InChIKey is HAZQKFHTEJVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3O/c1-11(17,12(14,15)16)10-18-9(19-20-10)6-7-3-2-4-8(13)5-7/h2-5H,6,17H2,1H3.
What are the key properties of 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine?
2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine has a molecular weight of 350.14 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 79798841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).