[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

C10H8ClF2N3O — CID 117403158

IUPAC[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(C(F)F)cc2Cl)no1
InChIInChI=1S/C10H8ClF2N3O/c11-7-3-5(9(12)13)1-2-6(7)10-15-8(4-14)17-16-10/h1-3,9H,4,14H2
InChIKeyWQFRTRQJYKQOGM-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.79
Rot. Bonds3

About [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117403158) has the molecular formula C10H8ClF2N3O and a molecular weight of 259.64 g/mol. Its IUPAC name is [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117403158
Molecular FormulaC10H8ClF2N3O
Molecular Weight259.64 g/mol
Exact Mass259.03
IUPAC Name[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(-c2ccc(C(F)F)cc2Cl)no1
InChIInChI=1S/C10H8ClF2N3O/c11-7-3-5(9(12)13)1-2-6(7)10-15-8(4-14)17-16-10/h1-3,9H,4,14H2
InChIKeyWQFRTRQJYKQOGM-UHFFFAOYSA-N
XLogP2.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-(difluoromethyl)phenol
CID 136952313
[3-(2,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 71829645
5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847241
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349225
4-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-difluorophenol
CID 136968527
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008074
[3-(3-chloro-2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117397358
[3-(5-bromo-2-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117491798
2-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-4-chloro-6-fluorophenol
CID 137011460

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117403158) is [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(-c2ccc(C(F)F)cc2Cl)no1.
What is the InChIKey of [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is WQFRTRQJYKQOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3O/c11-7-3-5(9(12)13)1-2-6(7)10-15-8(4-14)17-16-10/h1-3,9H,4,14H2.
What are the key properties of [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 259.64 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(difluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117403158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).