N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C14H22F3N3O — CID 63350329

IUPACN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C14H22F3N3O/c1-2-8-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyXXWSEYAWYNEVGY-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.59
Rot. Bonds5

About N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 63350329) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID63350329
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C14H22F3N3O/c1-2-8-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyXXWSEYAWYNEVGY-UHFFFAOYSA-N
XLogP3.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 63350329) is N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CCCNC1CCCCCC1c1nc(CC(F)(F)F)no1.
What is the InChIKey of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is XXWSEYAWYNEVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-2-8-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)9-14(15,16)17/h10-11,18H,2-9H2,1H3.
What are the key properties of N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 63350329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).