N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

C9H13ClF3N3OS — CID 114268432

IUPACN-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCOC(C)c1nsc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C9H13ClF3N3OS/c1-6(17-2)7-14-8(18-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyBOTQHKMVBNDAGQ-UHFFFAOYSA-N
MW303.74 g/mol
LogP2.85
Rot. Bonds6

About N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine

N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 114268432) has the molecular formula C9H13ClF3N3OS and a molecular weight of 303.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
PubChem CID114268432
Molecular FormulaC9H13ClF3N3OS
Molecular Weight303.74 g/mol
Exact Mass303.04
IUPAC NameN-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
SMILESCOC(C)c1nsc(N(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C9H13ClF3N3OS/c1-6(17-2)7-14-8(18-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3
InChIKeyBOTQHKMVBNDAGQ-UHFFFAOYSA-N
XLogP2.85
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine (CID 114268432) is N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is COC(C)c1nsc(N(CCCl)CC(F)(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is BOTQHKMVBNDAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3OS/c1-6(17-2)7-14-8(18-15-7)16(4-3-10)5-9(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 303.74 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 114268432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).