1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid

C11H14F3N3O2S — CID 107304418

IUPAC1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nc(C(F)(F)F)ns2)CCCCC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)7-16-9(20-17-7)15-6-10(8(18)19)4-2-1-3-5-10/h1-6H2,(H,18,19)(H,15,16,17)
InChIKeyBKNRKZYQJHKHOR-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.00
Rot. Bonds4

About 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 107304418) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID107304418
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CNc2nc(C(F)(F)F)ns2)CCCCC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)7-16-9(20-17-7)15-6-10(8(18)19)4-2-1-3-5-10/h1-6H2,(H,18,19)(H,15,16,17)
InChIKeyBKNRKZYQJHKHOR-UHFFFAOYSA-N
XLogP3.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

7-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304261
2-Cyclohexyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304291
2-[1-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexyl]acetic acid
CID 107304303
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexane-1-carboxylic acid
CID 107304328
4-Ethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304351
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
CID 107304352
2-[1-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
CID 107304361
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
CID 107304362
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
CID 107304366
2-[1-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclohexyl]acetic acid
CID 107304367
4,4-Dimethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304369
2-Methyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304370

Frequently Asked Questions

What is the IUPAC name of 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 107304418) is 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CNc2nc(C(F)(F)F)ns2)CCCCC1.
What is the InChIKey of 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BKNRKZYQJHKHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)7-16-9(20-17-7)15-6-10(8(18)19)4-2-1-3-5-10/h1-6H2,(H,18,19)(H,15,16,17).
What are the key properties of 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107304418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).