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

C15H17ClFN3O — CID 63349993

IUPAC2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCCC1c1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H17ClFN3O/c16-12-8-10(17)6-5-9(12)7-14-19-15(21-20-14)11-3-1-2-4-13(11)18/h5-6,8,11,13H,1-4,7,18H2
InChIKeyGSGLBIHXNTVCFH-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.44
Rot. Bonds3

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

2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 63349993) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID63349993
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCCC1c1nc(Cc2ccc(F)cc2Cl)no1
InChIInChI=1S/C15H17ClFN3O/c16-12-8-10(17)6-5-9(12)7-14-19-15(21-20-14)11-3-1-2-4-13(11)18/h5-6,8,11,13H,1-4,7,18H2
InChIKeyGSGLBIHXNTVCFH-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 63349993) is 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCCC1c1nc(Cc2ccc(F)cc2Cl)no1.
What is the InChIKey of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is GSGLBIHXNTVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c16-12-8-10(17)6-5-9(12)7-14-19-15(21-20-14)11-3-1-2-4-13(11)18/h5-6,8,11,13H,1-4,7,18H2.
What are the key properties of 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 309.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 63349993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).