1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine

C11H9F2N3O2S — CID 79757174

IUPAC1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C11H9F2N3O2S/c1-14-4-6-5-15-11(19-6)9-7(12)2-3-8(10(9)13)16(17)18/h2-3,5,14H,4H2,1H3
InChIKeyHOLVMSYQUDVMQJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.72
Rot. Bonds4

About 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine

1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine (PubChem CID 79757174) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
PubChem CID79757174
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.27 g/mol
Exact Mass285.04
IUPAC Name1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1
InChIInChI=1S/C11H9F2N3O2S/c1-14-4-6-5-15-11(19-6)9-7(12)2-3-8(10(9)13)16(17)18/h2-3,5,14H,4H2,1H3
InChIKeyHOLVMSYQUDVMQJ-UHFFFAOYSA-N
XLogP2.72
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
1-[2-(2-bromo-6-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114887585
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 79768439
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
3-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-methylpropan-1-amine
CID 79760085
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 79759449
1-[2-(5-bromo-2-fluorophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114895190
2-(2,6-difluoro-3-nitrophenyl)-4-(methoxymethyl)-1,3-thiazole
CID 107511895
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
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-nitroaniline
CID 54883087
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine (CID 79757174) is 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine is CNCc1cnc(-c2c(F)ccc([N+](=O)[O-])c2F)s1.
What is the InChIKey of 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
The InChIKey is HOLVMSYQUDVMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c1-14-4-6-5-15-11(19-6)9-7(12)2-3-8(10(9)13)16(17)18/h2-3,5,14H,4H2,1H3.
What are the key properties of 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine?
1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine has a molecular weight of 285.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluoro-3-nitrophenyl)-1,3-thiazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 79757174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).