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

C11H9ClF3N3S — CID 114450295

IUPACN-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cccc(CCl)c2)s1
InChIInChI=1S/C11H9ClF3N3S/c12-5-7-2-1-3-8(4-7)6-16-10-18-17-9(19-10)11(13,14)15/h1-4H,5-6H2,(H,16,18)
InChIKeyCXTPHQYBDFFLRS-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.91
Rot. Bonds4

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

N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 114450295) has the molecular formula C11H9ClF3N3S and a molecular weight of 307.73 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
PubChem CID114450295
Molecular FormulaC11H9ClF3N3S
Molecular Weight307.73 g/mol
Exact Mass307.02
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
SMILESFC(F)(F)c1nnc(NCc2cccc(CCl)c2)s1
InChIInChI=1S/C11H9ClF3N3S/c12-5-7-2-1-3-8(4-7)6-16-10-18-17-9(19-10)11(13,14)15/h1-4H,5-6H2,(H,16,18)
InChIKeyCXTPHQYBDFFLRS-UHFFFAOYSA-N
XLogP3.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.91
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-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine (CID 114450295) is N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is FC(F)(F)c1nnc(NCc2cccc(CCl)c2)s1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CXTPHQYBDFFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3S/c12-5-7-2-1-3-8(4-7)6-16-10-18-17-9(19-10)11(13,14)15/h1-4H,5-6H2,(H,16,18).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine?
N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 307.73 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 114450295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).