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

C9H11ClF3N3S — CID 114757721

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2(CCCl)CC2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-4-3-8(1-2-8)5-14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16)
InChIKeyKBEDJOLERRCWAY-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.38
Rot. Bonds5

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

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114757721) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114757721
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCC2(CCCl)CC2)s1
InChIInChI=1S/C9H11ClF3N3S/c10-4-3-8(1-2-8)5-14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16)
InChIKeyKBEDJOLERRCWAY-UHFFFAOYSA-N
XLogP3.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114757721) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCC2(CCCl)CC2)s1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is KBEDJOLERRCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c10-4-3-8(1-2-8)5-14-7-16-15-6(17-7)9(11,12)13/h1-5H2,(H,14,16).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 285.72 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114757721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).