4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine

C12H18F3N3O — CID 65085475

IUPAC4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESCCC1CCCC(N)(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H18F3N3O/c1-2-8-4-3-6-11(16,7-5-8)9-17-10(19-18-9)12(13,14)15/h8H,2-7,16H2,1H3
InChIKeyDTIWKCUURIWGKA-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.23
Rot. Bonds2

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

4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (PubChem CID 65085475) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
PubChem CID65085475
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESCCC1CCCC(N)(c2noc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H18F3N3O/c1-2-8-4-3-6-11(16,7-5-8)9-17-10(19-18-9)12(13,14)15/h8H,2-7,16H2,1H3
InChIKeyDTIWKCUURIWGKA-UHFFFAOYSA-N
XLogP3.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 91641536
1-[5-(2-cyclopentylethyl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine
CID 61351745
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-propylcycloheptan-1-amine
CID 65090399
1-propyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]azepan-4-amine
CID 65077945
4-ethyl-1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 106828747
1-[5-(1-cyclopropylethyl)-1,2,4-oxadiazol-3-yl]-4-ethylcyclohexan-1-amine
CID 83148343
1-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 104632823
1-[5-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 114105914
4-ethyl-1-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353339
4-ethyl-1-[5-(thian-4-ylmethyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 83138229
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

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The IUPAC name of 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (CID 65085475) is 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is CCC1CCCC(N)(c2noc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The InChIKey is DTIWKCUURIWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-8-4-3-6-11(16,7-5-8)9-17-10(19-18-9)12(13,14)15/h8H,2-7,16H2,1H3.
What are the key properties of 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is sourced from PubChem (CID 65085475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).