1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

C11H10F2N4O2S — CID 79768439

IUPAC1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C11H10F2N4O2S/c1-5(14-2)10-15-16-11(20-10)8-6(12)3-4-7(9(8)13)17(18)19/h3-5,14H,1-2H3
InChIKeyHDOLVDHDXHFTFI-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.67
Rot. Bonds4

About 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine

1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (PubChem CID 79768439) has the molecular formula C11H10F2N4O2S and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
PubChem CID79768439
Molecular FormulaC11H10F2N4O2S
Molecular Weight300.29 g/mol
Exact Mass300.05
IUPAC Name1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
SMILESCNC(C)c1nnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C11H10F2N4O2S/c1-5(14-2)10-15-16-11(20-10)8-6(12)3-4-7(9(8)13)17(18)19/h3-5,14H,1-2H3
InChIKeyHDOLVDHDXHFTFI-UHFFFAOYSA-N
XLogP2.67
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 79759449
1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 79757174
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 82819191
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
2-(2,6-difluoro-3-nitrophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511895
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475422
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649
2-(2,6-difluoro-3-nitrophenyl)-6-propan-2-ylpyrimidin-4-amine
CID 79755846
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
CID 62531621

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine (CID 79768439) is 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is CNC(C)c1nnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1.
What is the InChIKey of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
The InChIKey is HDOLVDHDXHFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N4O2S/c1-5(14-2)10-15-16-11(20-10)8-6(12)3-4-7(9(8)13)17(18)19/h3-5,14H,1-2H3.
What are the key properties of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine?
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine has a molecular weight of 300.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 79768439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).