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

C13H17F3N2O3 — CID 61392822

IUPAC1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)7-9-17-10(21-18-9)8-12(11(19)20)5-3-1-2-4-6-12/h1-8H2,(H,19,20)
InChIKeyBCPLEWCUPXXFFE-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.14
Rot. Bonds4

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

1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid (PubChem CID 61392822) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
PubChem CID61392822
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)7-9-17-10(21-18-9)8-12(11(19)20)5-3-1-2-4-6-12/h1-8H2,(H,19,20)
InChIKeyBCPLEWCUPXXFFE-UHFFFAOYSA-N
XLogP3.14
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

3-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 123804876
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
CID 130179821
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
CID 135303655
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 61392812
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61392823
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-Ethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392836
2-[1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]acetic acid
CID 61392837
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
CID 61392999
2-Ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 79952976
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 79953533
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 79953551

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid (CID 61392822) is 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2nc(CC(F)(F)F)no2)CCCCCC1.
What is the InChIKey of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
The InChIKey is BCPLEWCUPXXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)7-9-17-10(21-18-9)8-12(11(19)20)5-3-1-2-4-6-12/h1-8H2,(H,19,20).
What are the key properties of 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid?
1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid has a molecular weight of 306.28 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61392822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).