N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine

C11H11FN4O3S — CID 62195545

IUPACN-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11FN4O3S/c1-2-13-11-9(14-15-20-11)6-19-10-4-3-7(16(17)18)5-8(10)12/h3-5,13H,2,6H2,1H3
InChIKeyDIHPBSATIUCHGZ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.60
Rot. Bonds6

About N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine

N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine (PubChem CID 62195545) has the molecular formula C11H11FN4O3S and a molecular weight of 298.30 g/mol. Its IUPAC name is N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine.

Molecular Properties

Compound NameN-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine
PubChem CID62195545
Molecular FormulaC11H11FN4O3S
Molecular Weight298.30 g/mol
Exact Mass298.05
IUPAC NameN-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine
SMILESCCNc1snnc1COc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11FN4O3S/c1-2-13-11-9(14-15-20-11)6-19-10-4-3-7(16(17)18)5-8(10)12/h3-5,13H,2,6H2,1H3
InChIKeyDIHPBSATIUCHGZ-UHFFFAOYSA-N
XLogP2.60
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 62195386
4-[(2,4-difluorophenoxy)methyl]-N-methylthiadiazol-5-amine
CID 62193681
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
1-(chloromethoxy)-2-fluoro-4-nitrobenzene
CID 79530789
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
N-ethyl-4-[(2,3,4,5,6-pentafluorophenoxy)methyl]thiadiazol-5-amine
CID 62193628
[5-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765434
4-[(4-methoxy-3-nitrophenoxy)methyl]-N-methylthiadiazol-5-amine
CID 103202251
1-(2,2-diethoxyethoxy)-2-fluoro-4-nitrobenzene
CID 63630430
[4-[(4-methoxy-3-nitrophenoxy)methyl]thiadiazol-5-yl]hydrazine
CID 103202262
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
4-[(4-chloro-2,6-dimethylphenoxy)methyl]-N-ethylthiadiazol-5-amine
CID 62195627

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine?
The IUPAC name of N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine (CID 62195545) is N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine.
What is the SMILES notation for N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine?
The canonical SMILES for N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine is CCNc1snnc1COc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine?
The InChIKey is DIHPBSATIUCHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3S/c1-2-13-11-9(14-15-20-11)6-19-10-4-3-7(16(17)18)5-8(10)12/h3-5,13H,2,6H2,1H3.
What are the key properties of N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine?
N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine has a molecular weight of 298.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine is sourced from PubChem (CID 62195545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).