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

C16H16ClF4N3O3 — CID 175803770

IUPAC4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC(c2nnc(-c3ccc(Cl)c(F)c3)o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O.C2HF3O2/c15-11-6-3-9(7-12(11)16)14-19-18-13(20-14)8-1-4-10(17)5-2-8;3-2(4,5)1(6)7/h3,6-8,10H,1-2,4-5,17H2;(H,6,7)
InChIKeyRPIHYBBFPVYBGV-UHFFFAOYSA-N
MW409.77 g/mol
LogP4.15
Rot. Bonds2

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

4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 175803770) has the molecular formula C16H16ClF4N3O3 and a molecular weight of 409.77 g/mol. Its IUPAC name is 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID175803770
Molecular FormulaC16H16ClF4N3O3
Molecular Weight409.77 g/mol
Exact Mass409.08
IUPAC Name4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCC(c2nnc(-c3ccc(Cl)c(F)c3)o2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClFN3O.C2HF3O2/c15-11-6-3-9(7-12(11)16)14-19-18-13(20-14)8-1-4-10(17)5-2-8;3-2(4,5)1(6)7/h3,6-8,10H,1-2,4-5,17H2;(H,6,7)
InChIKeyRPIHYBBFPVYBGV-UHFFFAOYSA-N
XLogP4.15
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid (CID 175803770) is 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid is NC1CCC(c2nnc(-c3ccc(Cl)c(F)c3)o2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RPIHYBBFPVYBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O.C2HF3O2/c15-11-6-3-9(7-12(11)16)14-19-18-13(20-14)8-1-4-10(17)5-2-8;3-2(4,5)1(6)7/h3,6-8,10H,1-2,4-5,17H2;(H,6,7).
What are the key properties of 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid?
4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 409.77 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175803770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).