N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine

C9H13F4N3OS — CID 80607934

IUPACN-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H13F4N3OS/c1-2-3-14-8-16-15-6(18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,16)
InChIKeyVVTDVMHLRVDUPN-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.78
Rot. Bonds8

About N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine

N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80607934) has the molecular formula C9H13F4N3OS and a molecular weight of 287.28 g/mol. Its IUPAC name is N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80607934
Molecular FormulaC9H13F4N3OS
Molecular Weight287.28 g/mol
Exact Mass287.07
IUPAC NameN-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C9H13F4N3OS/c1-2-3-14-8-16-15-6(18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,16)
InChIKeyVVTDVMHLRVDUPN-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80607934) is N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VVTDVMHLRVDUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F4N3OS/c1-2-3-14-8-16-15-6(18-8)4-17-5-9(12,13)7(10)11/h7H,2-5H2,1H3,(H,14,16).
What are the key properties of N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 287.28 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).