1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C15H17ClFN3O — CID 82787634

IUPAC1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1(c2nc(Cc3cccc(Cl)c3F)no2)CCCCC1
InChIInChI=1S/C15H17ClFN3O/c16-11-6-4-5-10(13(11)17)9-12-19-14(21-20-12)15(18)7-2-1-3-8-15/h4-6H,1-3,7-9,18H2
InChIKeyHBKGIBMUMQHPDT-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 82787634) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID82787634
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1(c2nc(Cc3cccc(Cl)c3F)no2)CCCCC1
InChIInChI=1S/C15H17ClFN3O/c16-11-6-4-5-10(13(11)17)9-12-19-14(21-20-12)15(18)7-2-1-3-8-15/h4-6H,1-3,7-9,18H2
InChIKeyHBKGIBMUMQHPDT-UHFFFAOYSA-N
XLogP3.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 82787634) is 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1(c2nc(Cc3cccc(Cl)c3F)no2)CCCCC1.
What is the InChIKey of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is HBKGIBMUMQHPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c16-11-6-4-5-10(13(11)17)9-12-19-14(21-20-12)15(18)7-2-1-3-8-15/h4-6H,1-3,7-9,18H2.
What are the key properties of 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 309.77 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 82787634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).