2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol

C9H7ClFN3O2 — CID 137011460

IUPAC2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
SMILESNCc1nc(-c2cc(Cl)cc(F)c2O)no1
InChIInChI=1S/C9H7ClFN3O2/c10-4-1-5(8(15)6(11)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyICYUPYGEUDFMFF-UHFFFAOYSA-N
MW243.62 g/mol
LogP1.69
Rot. Bonds2

About 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol (PubChem CID 137011460) has the molecular formula C9H7ClFN3O2 and a molecular weight of 243.62 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol.

Molecular Properties

Compound Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
PubChem CID137011460
Molecular FormulaC9H7ClFN3O2
Molecular Weight243.62 g/mol
Exact Mass243.02
IUPAC Name2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
SMILESNCc1nc(-c2cc(Cl)cc(F)c2O)no1
InChIInChI=1S/C9H7ClFN3O2/c10-4-1-5(8(15)6(11)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2
InChIKeyICYUPYGEUDFMFF-UHFFFAOYSA-N
XLogP1.69
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.62
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-methylphenol
CID 136952236
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-ethylphenol
CID 136942298
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromobenzene-1,2-diol
CID 136968250
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3,5-difluorophenol
CID 136968528
[3-(2,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 71829645
[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117491798
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-bromo-6-fluorophenol
CID 136968319
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-bromo-5-fluorobenzene-1,2-diol
CID 136966498
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-3-chloro-4-fluoro-6-methoxyphenol
CID 136932491
3-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-5-bromo-4-fluorobenzene-1,2-diol
CID 136966499
[3-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol?
The IUPAC name of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol (CID 137011460) is 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol.
What is the SMILES notation for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol?
The canonical SMILES for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol is NCc1nc(-c2cc(Cl)cc(F)c2O)no1.
What is the InChIKey of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol?
The InChIKey is ICYUPYGEUDFMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3O2/c10-4-1-5(8(15)6(11)2-4)9-13-7(3-12)16-14-9/h1-2,15H,3,12H2.
What are the key properties of 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol?
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol has a molecular weight of 243.62 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol is sourced from PubChem (CID 137011460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).