N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

C8H10Cl2F3N3S — CID 107867380

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10Cl2F3N3S/c1-2-7(3-9,4-10)14-6-16-15-5(17-6)8(11,12)13/h2-4H2,1H3,(H,14,16)
InChIKeyPKVOAGOILPVBNG-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.60
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 107867380) has the molecular formula C8H10Cl2F3N3S and a molecular weight of 308.16 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID107867380
Molecular FormulaC8H10Cl2F3N3S
Molecular Weight308.16 g/mol
Exact Mass306.99
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESCCC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10Cl2F3N3S/c1-2-7(3-9,4-10)14-6-16-15-5(17-6)8(11,12)13/h2-4H2,1H3,(H,14,16)
InChIKeyPKVOAGOILPVBNG-UHFFFAOYSA-N
XLogP3.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.60
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-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 107867380) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is CCC(CCl)(CCl)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PKVOAGOILPVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2F3N3S/c1-2-7(3-9,4-10)14-6-16-15-5(17-6)8(11,12)13/h2-4H2,1H3,(H,14,16).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 308.16 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107867380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).