1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine

C12H19F3N4O — CID 65077945

IUPAC1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine
SMILESCCCN1CCCC(N)(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H19F3N4O/c1-2-6-19-7-3-4-11(16,5-8-19)9-17-10(20-18-9)12(13,14)15/h2-8,16H2,1H3
InChIKeyYARXDLNUKAJXPV-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.14
Rot. Bonds3

About 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine

1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine (PubChem CID 65077945) has the molecular formula C12H19F3N4O and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine.

Molecular Properties

Compound Name1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine
PubChem CID65077945
Molecular FormulaC12H19F3N4O
Molecular Weight292.30 g/mol
Exact Mass292.15
IUPAC Name1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine
SMILESCCCN1CCCC(N)(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H19F3N4O/c1-2-6-19-7-3-4-11(16,5-8-19)9-17-10(20-18-9)12(13,14)15/h2-8,16H2,1H3
InChIKeyYARXDLNUKAJXPV-UHFFFAOYSA-N
XLogP2.14
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-4-(5-propyl-1,2,4-oxadiazol-3-yl)azepan-4-amine
CID 65077748
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 91641536
4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65085475
1-ethyl-4-(5-propyl-1,2,4-oxadiazol-3-yl)azepan-4-amine
CID 65077749
1-[5-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114105914
1-[5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 104632814
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]oxolan-3-amine
CID 63333278
1-[5-(3-phenylpentan-3-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863922
1-(5-pentyl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
CID 61353102
5,5-dimethyl-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thian-3-amine
CID 79947623
1-propyl-4-(trifluoromethyl)piperidin-4-amine
CID 63897165
1-[5-[2-(4-ethylphenyl)propan-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850872

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine?
The IUPAC name of 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine (CID 65077945) is 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine.
What is the SMILES notation for 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine?
The canonical SMILES for 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine is CCCN1CCCC(N)(c2noc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine?
The InChIKey is YARXDLNUKAJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-2-6-19-7-3-4-11(16,5-8-19)9-17-10(20-18-9)12(13,14)15/h2-8,16H2,1H3.
What are the key properties of 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine?
1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine has a molecular weight of 292.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine is sourced from PubChem (CID 65077945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).