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

C7H9F4N3OS — CID 80608034

IUPACN-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C7H9F4N3OS/c1-12-6-14-13-4(16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyRVFAUWMXMWMDAK-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.00
Rot. Bonds6

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

N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80608034) has the molecular formula C7H9F4N3OS and a molecular weight of 259.23 g/mol. Its IUPAC name is N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80608034
Molecular FormulaC7H9F4N3OS
Molecular Weight259.23 g/mol
Exact Mass259.04
IUPAC NameN-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCC(F)(F)C(F)F)s1
InChIInChI=1S/C7H9F4N3OS/c1-12-6-14-13-4(16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14)
InChIKeyRVFAUWMXMWMDAK-UHFFFAOYSA-N
XLogP2.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-amine
CID 64983017
N-ethyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80607933
N-propyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80607934
5-(2,2,3,3-Tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608035
N-ethyl-5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608925
N-propyl-5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80609009
N-methyl-5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80609010
N-ethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 80613632
N-propyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 80613633
N-methyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 80613732
N-ethyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80614343
5-(2,2,3,3,3-pentafluoropropoxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614443

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80608034) is N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is CNc1nnc(COCC(F)(F)C(F)F)s1.
What is the InChIKey of N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is RVFAUWMXMWMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3OS/c1-12-6-14-13-4(16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,14).
What are the key properties of N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 259.23 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(2,2,3,3-tetrafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).