2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

C13H7BrF3N3O — CID 106524431

IUPAC2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H7BrF3N3O/c14-7-1-2-8(10(4-7)13(15,16)17)11-19-12(21-20-11)9-3-6(9)5-18/h1-2,4,6,9H,3H2
InChIKeyJNIYMLSVSJPNHS-UHFFFAOYSA-N
MW358.12 g/mol
LogP4.14
Rot. Bonds2

About 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile

2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (PubChem CID 106524431) has the molecular formula C13H7BrF3N3O and a molecular weight of 358.12 g/mol. Its IUPAC name is 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
PubChem CID106524431
Molecular FormulaC13H7BrF3N3O
Molecular Weight358.12 g/mol
Exact Mass356.97
IUPAC Name2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
SMILESN#CC1CC1c1nc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C13H7BrF3N3O/c14-7-1-2-8(10(4-7)13(15,16)17)11-19-12(21-20-11)9-3-6(9)5-18/h1-2,4,6,9H,3H2
InChIKeyJNIYMLSVSJPNHS-UHFFFAOYSA-N
XLogP4.14
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524281
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524414
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526792
2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523988
2-[3-(3-bromoquinolin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106526103
(1R)-1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899765
3-[4-bromo-2-(trifluoromethyl)phenyl]-N-tert-butyl-1,2,4-oxadiazol-5-amine
CID 63511106
1-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62690337
2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)cyclopropane-1-carbonitrile
CID 106523670
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 136770990
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193603

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile (CID 106524431) is 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is N#CC1CC1c1nc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
The InChIKey is JNIYMLSVSJPNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3N3O/c14-7-1-2-8(10(4-7)13(15,16)17)11-19-12(21-20-11)9-3-6(9)5-18/h1-2,4,6,9H,3H2.
What are the key properties of 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile?
2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile has a molecular weight of 358.12 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 106524431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).