5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline

C10H7BrF3N3O — CID 114184328

IUPAC5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Br)cc1NCc1ncon1
InChIInChI=1S/C10H7BrF3N3O/c11-6-1-2-7(10(12,13)14)8(3-6)15-4-9-16-5-18-17-9/h1-3,5,15H,4H2
InChIKeyPCBCTDPBKDTMNQ-UHFFFAOYSA-N
MW322.08 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline

5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 114184328) has the molecular formula C10H7BrF3N3O and a molecular weight of 322.08 g/mol. Its IUPAC name is 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID114184328
Molecular FormulaC10H7BrF3N3O
Molecular Weight322.08 g/mol
Exact Mass320.97
IUPAC Name5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(Br)cc1NCc1ncon1
InChIInChI=1S/C10H7BrF3N3O/c11-6-1-2-7(10(12,13)14)8(3-6)15-4-9-16-5-18-17-9/h1-3,5,15H,4H2
InChIKeyPCBCTDPBKDTMNQ-UHFFFAOYSA-N
XLogP3.46
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.08
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184358
5-bromo-N-[(6-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)aniline
CID 107286240
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631
4-bromo-N-(1,2-oxazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 79493309
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
N-(1,2,4-oxadiazol-3-ylmethyl)-4-(trifluoromethyl)pyridin-2-amine
CID 106402979
5-bromo-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106404166
7-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-1,5-naphthyridin-4-amine
CID 106403276
5-bromo-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline (CID 114184328) is 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1ccc(Br)cc1NCc1ncon1.
What is the InChIKey of 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is PCBCTDPBKDTMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3N3O/c11-6-1-2-7(10(12,13)14)8(3-6)15-4-9-16-5-18-17-9/h1-3,5,15H,4H2.
What are the key properties of 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline?
5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 322.08 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 114184328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).