1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid

C12H15F3N2O3 — CID 82008732

IUPAC1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(C(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)9-16-8(20-17-9)7-11(10(18)19)5-3-1-2-4-6-11/h1-7H2,(H,18,19)
InChIKeyOKQNFCMBAIAPQA-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.06
Rot. Bonds3

About 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid

1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid (PubChem CID 82008732) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
PubChem CID82008732
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(C(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)9-16-8(20-17-9)7-11(10(18)19)5-3-1-2-4-6-11/h1-7H2,(H,18,19)
InChIKeyOKQNFCMBAIAPQA-UHFFFAOYSA-N
XLogP3.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 82007641
1-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 79201753
1-[[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 80683706
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
CID 130899232
1-[[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 112754197
1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61412293
1-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 116704758
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471028
1-[[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 104798218
1-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 116704774
1-[[3-(1,1-difluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 125452162
1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 115385399

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid (CID 82008732) is 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc(C(F)(F)F)no2)CCCCCC1.
What is the InChIKey of 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is OKQNFCMBAIAPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)9-16-8(20-17-9)7-11(10(18)19)5-3-1-2-4-6-11/h1-7H2,(H,18,19).
What are the key properties of 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 292.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 82008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).