N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C10H13ClF3N3S — CID 106125202

IUPACN-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCCC(Cl)C2)s1
InChIInChI=1S/C10H13ClF3N3S/c11-7-3-1-2-6(4-7)5-15-9-17-16-8(18-9)10(12,13)14/h6-7H,1-5H2,(H,15,17)
InChIKeyJXAUAMOAXXCJGY-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.77
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106125202) has the molecular formula C10H13ClF3N3S and a molecular weight of 299.75 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106125202
Molecular FormulaC10H13ClF3N3S
Molecular Weight299.75 g/mol
Exact Mass299.05
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCCC(Cl)C2)s1
InChIInChI=1S/C10H13ClF3N3S/c11-7-3-1-2-6(4-7)5-15-9-17-16-8(18-9)10(12,13)14/h6-7H,1-5H2,(H,15,17)
InChIKeyJXAUAMOAXXCJGY-UHFFFAOYSA-N
XLogP3.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 59229897
N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106123989
N-(4-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106124607
N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106125773
N-[(3-aminocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106128435
N-(5-chloro-2,2-dimethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106142070
N-(5-chloro-4-methylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106154433
N-(2-chloro-3-ethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106286794
N-(1-chloro-4-methylpentan-3-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106354225
N-[2-(chloromethyl)cyclopentyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106365385
N-[2-(chloromethyl)cyclohexyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106365570
N-(2-chloro-4,4-dimethylpentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 107156164

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106125202) is N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2CCCC(Cl)C2)s1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JXAUAMOAXXCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3S/c11-7-3-1-2-6(4-7)5-15-9-17-16-8(18-9)10(12,13)14/h6-7H,1-5H2,(H,15,17).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 299.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106125202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).