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

C10H13ClF3N3S — CID 106125788

IUPACN-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCC(Cl)CC2)n1
InChIInChI=1S/C10H13ClF3N3S/c11-7-3-1-6(2-4-7)5-15-9-16-8(17-18-9)10(12,13)14/h6-7H,1-5H2,(H,15,16,17)
InChIKeyCMVUZGHYPAABRK-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.77
Rot. Bonds3

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

N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106125788) has the molecular formula C10H13ClF3N3S and a molecular weight of 299.75 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106125788
Molecular FormulaC10H13ClF3N3S
Molecular Weight299.75 g/mol
Exact Mass299.05
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCC2CCC(Cl)CC2)n1
InChIInChI=1S/C10H13ClF3N3S/c11-7-3-1-6(2-4-7)5-15-9-16-8(17-18-9)10(12,13)14/h6-7H,1-5H2,(H,15,16,17)
InChIKeyCMVUZGHYPAABRK-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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106125788) is N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCC2CCC(Cl)CC2)n1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is CMVUZGHYPAABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3S/c11-7-3-1-6(2-4-7)5-15-9-16-8(17-18-9)10(12,13)14/h6-7H,1-5H2,(H,15,16,17).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-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-[(4-chlorocyclohexyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106125788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).