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

C9H11ClF3N3S — CID 106123989

IUPACN-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCC(Cl)C2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-16-15-7(17-8)9(11,12)13/h5-6H,1-4H2,(H,14,16)
InChIKeyJDRAMNSFPNUNGA-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.38
Rot. Bonds3

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

N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 106123989) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID106123989
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2CCC(Cl)C2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-16-15-7(17-8)9(11,12)13/h5-6H,1-4H2,(H,14,16)
InChIKeyJDRAMNSFPNUNGA-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.38
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-(3-cyclopentylpropyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 104923827
N-(4-chloropentyl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106124607
N-[(3-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106125202
N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106125773
N-[(3-aminocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 106127093
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-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 106123989) is N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2CCC(Cl)C2)s1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is JDRAMNSFPNUNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c10-6-2-1-5(3-6)4-14-8-16-15-7(17-8)9(11,12)13/h5-6H,1-4H2,(H,14,16).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 285.72 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 106123989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).