N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

C7H8ClF2N3S — CID 130563623

IUPACN-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)c1nnc(NC2(CCl)CC2)s1
InChIInChI=1S/C7H8ClF2N3S/c8-3-7(1-2-7)11-6-13-12-5(14-6)4(9)10/h4H,1-3H2,(H,11,13)
InChIKeyQNVSPIOMMVGUJE-UHFFFAOYSA-N
MW239.68 g/mol
LogP2.66
Rot. Bonds4

About N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 130563623) has the molecular formula C7H8ClF2N3S and a molecular weight of 239.68 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID130563623
Molecular FormulaC7H8ClF2N3S
Molecular Weight239.68 g/mol
Exact Mass239.01
IUPAC NameN-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)c1nnc(NC2(CCl)CC2)s1
InChIInChI=1S/C7H8ClF2N3S/c8-3-7(1-2-7)11-6-13-12-5(14-6)4(9)10/h4H,1-3H2,(H,11,13)
InChIKeyQNVSPIOMMVGUJE-UHFFFAOYSA-N
XLogP2.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 52.66
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-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine (CID 130563623) is N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)c1nnc(NC2(CCl)CC2)s1.
What is the InChIKey of N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is QNVSPIOMMVGUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3S/c8-3-7(1-2-7)11-6-13-12-5(14-6)4(9)10/h4H,1-3H2,(H,11,13).
What are the key properties of N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 239.68 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopropyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 130563623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).