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

C11H14F3N3O2S — CID 104963683

IUPAC4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h6-7H,1-5H2,(H,15,17)(H,18,19)
InChIKeyPYQQTTWRAVDMEO-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.86
Rot. Bonds4

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

4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963683) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104963683
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h6-7H,1-5H2,(H,15,17)(H,18,19)
InChIKeyPYQQTTWRAVDMEO-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 104963683) is 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PYQQTTWRAVDMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2S/c12-11(13,14)9-16-17-10(20-9)15-5-6-1-3-7(4-2-6)8(18)19/h6-7H,1-5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).