4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine

C10H10BrFN4O — CID 106393728

IUPAC4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1ncno1
InChIInChI=1S/C10H10BrFN4O/c11-6-3-9(8(13)4-7(6)12)14-2-1-10-15-5-16-17-10/h3-5,14H,1-2,13H2
InChIKeyKRPOCGTWRVGBEH-UHFFFAOYSA-N
MW301.12 g/mol
LogP2.21
Rot. Bonds4

About 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine (PubChem CID 106393728) has the molecular formula C10H10BrFN4O and a molecular weight of 301.12 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
PubChem CID106393728
Molecular FormulaC10H10BrFN4O
Molecular Weight301.12 g/mol
Exact Mass300.00
IUPAC Name4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
SMILESNc1cc(F)c(Br)cc1NCCc1ncno1
InChIInChI=1S/C10H10BrFN4O/c11-6-3-9(8(13)4-7(6)12)14-2-1-10-15-5-16-17-10/h3-5,14H,1-2,13H2
InChIKeyKRPOCGTWRVGBEH-UHFFFAOYSA-N
XLogP2.21
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-fluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393762
3,5-difluoro-1-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 106393672
4-bromo-2-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluorobenzene-1,2-diamine
CID 106037471
4-bromo-2-N-[2-(3,5-difluorophenyl)ethyl]-5-fluorobenzene-1,2-diamine
CID 116735859
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106393855
5-bromo-3-fluoro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 104924719
4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106393641
5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]quinoline-5,8-diamine
CID 106393652
4-chloro-3-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114271173
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
4-bromo-5-fluoro-1-N-[2-(4-fluorophenyl)ethyl]benzene-1,2-diamine
CID 66112244

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine (CID 106393728) is 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine is Nc1cc(F)c(Br)cc1NCCc1ncno1.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
The InChIKey is KRPOCGTWRVGBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4O/c11-6-3-9(8(13)4-7(6)12)14-2-1-10-15-5-16-17-10/h3-5,14H,1-2,13H2.
What are the key properties of 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine has a molecular weight of 301.12 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106393728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).