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

C12H12F2N4O2S — CID 79759449

IUPAC1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C12H12F2N4O2S/c1-3-15-6(2)11-16-17-12(21-11)9-7(13)4-5-8(10(9)14)18(19)20/h4-6,15H,3H2,1-2H3
InChIKeyKRVMQTUSGLSLTI-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.06
Rot. Bonds5

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

1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (PubChem CID 79759449) has the molecular formula C12H12F2N4O2S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
PubChem CID79759449
Molecular FormulaC12H12F2N4O2S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C12H12F2N4O2S/c1-3-15-6(2)11-16-17-12(21-11)9-7(13)4-5-8(10(9)14)18(19)20/h4-6,15H,3H2,1-2H3
InChIKeyKRVMQTUSGLSLTI-UHFFFAOYSA-N
XLogP3.06
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.06
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-methylethanamine
CID 79768439
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
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
2-(2,6-difluoro-3-nitrophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511895
1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107942021
2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 79760084
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
2-(2,6-difluoro-3-nitrophenyl)-5-iodo-1,3,4-oxadiazole
CID 114771649
1-[5-(2,5-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 107122801

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The IUPAC name of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine (CID 79759449) is 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
The canonical SMILES for 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine is CCNC(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-ethylethanamine?
The InChIKey is KRVMQTUSGLSLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2S/c1-3-15-6(2)11-16-17-12(21-11)9-7(13)4-5-8(10(9)14)18(19)20/h4-6,15H,3H2,1-2H3.
What are the key properties of 1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine?
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine has a molecular weight of 314.32 g/mol, XLogP of 3.06, 5 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-ethylethanamine is sourced from PubChem (CID 79759449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).