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

C10H7ClF3N3O — CID 169227755

IUPAC[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H7ClF3N3O/c11-7-3-5(10(12,13)14)1-2-6(7)9-16-8(4-15)17-18-9/h1-3H,4,15H2
InChIKeyFYVRPCFXXBIQFV-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.87
Rot. Bonds2

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

[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine (PubChem CID 169227755) has the molecular formula C10H7ClF3N3O and a molecular weight of 277.63 g/mol. Its IUPAC name is [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
PubChem CID169227755
Molecular FormulaC10H7ClF3N3O
Molecular Weight277.63 g/mol
Exact Mass277.02
IUPAC Name[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine
SMILESNCc1noc(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C10H7ClF3N3O/c11-7-3-5(10(12,13)14)1-2-6(7)9-16-8(4-15)17-18-9/h1-3H,4,15H2
InChIKeyFYVRPCFXXBIQFV-UHFFFAOYSA-N
XLogP2.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine?
The IUPAC name of [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine (CID 169227755) is [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine.
What is the SMILES notation for [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine?
The canonical SMILES for [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine is NCc1noc(-c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine?
The InChIKey is FYVRPCFXXBIQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O/c11-7-3-5(10(12,13)14)1-2-6(7)9-16-8(4-15)17-18-9/h1-3H,4,15H2.
What are the key properties of [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine?
[5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine has a molecular weight of 277.63 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methanamine is sourced from PubChem (CID 169227755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).