3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine

C9H9FN4O — CID 106393336

IUPAC3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cccc1NCc1ncon1
InChIInChI=1S/C9H9FN4O/c10-6-2-1-3-7(9(6)11)12-4-8-13-5-15-14-8/h1-3,5,12H,4,11H2
InChIKeyXECUKQUJDGPSSC-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.40
Rot. Bonds3

About 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine

3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine (PubChem CID 106393336) has the molecular formula C9H9FN4O and a molecular weight of 208.20 g/mol. Its IUPAC name is 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
PubChem CID106393336
Molecular FormulaC9H9FN4O
Molecular Weight208.20 g/mol
Exact Mass208.08
IUPAC Name3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
SMILESNc1c(F)cccc1NCc1ncon1
InChIInChI=1S/C9H9FN4O/c10-6-2-1-3-7(9(6)11)12-4-8-13-5-15-14-8/h1-3,5,12H,4,11H2
InChIKeyXECUKQUJDGPSSC-UHFFFAOYSA-N
XLogP1.40
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.40
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

3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzamide
CID 106407353
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393454
4-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393220
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184358
3-fluoro-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 62997267
2-chloro-6-(1,2,4-oxadiazol-3-ylmethylamino)benzenecarbothioamide
CID 106399671
3-fluoro-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 60788587
4-ethoxy-5-fluoro-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393343
2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
CID 106400670
3-fluoro-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 64547692
3-methyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393358

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine (CID 106393336) is 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine is Nc1c(F)cccc1NCc1ncon1.
What is the InChIKey of 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is XECUKQUJDGPSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4O/c10-6-2-1-3-7(9(6)11)12-4-8-13-5-15-14-8/h1-3,5,12H,4,11H2.
What are the key properties of 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine?
3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 208.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 106393336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).