1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

C12H11F2N3O2S — CID 61283007

IUPAC1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCc2cc([N+](=O)[O-])c(F)cc2F)cs1
InChIInChI=1S/C12H11F2N3O2S/c1-7-16-9(6-20-7)5-15-4-8-2-12(17(18)19)11(14)3-10(8)13/h2-3,6,15H,4-5H2,1H3
InChIKeyWIXOCTCGTOOODE-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.93
Rot. Bonds5

About 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (PubChem CID 61283007) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
PubChem CID61283007
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
SMILESCc1nc(CNCc2cc([N+](=O)[O-])c(F)cc2F)cs1
InChIInChI=1S/C12H11F2N3O2S/c1-7-16-9(6-20-7)5-15-4-8-2-12(17(18)19)11(14)3-10(8)13/h2-3,6,15H,4-5H2,1H3
InChIKeyWIXOCTCGTOOODE-UHFFFAOYSA-N
XLogP2.93
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.93
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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106039505
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
2,6-difluoro-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 79832344
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
4-(2,4-difluoro-5-nitrophenyl)-2-methyl-1,3-thiazole
CID 10988876
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)methanamine
CID 60960559
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
2,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzamide
CID 103740603
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine (CID 61283007) is 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is Cc1nc(CNCc2cc([N+](=O)[O-])c(F)cc2F)cs1.
What is the InChIKey of 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
The InChIKey is WIXOCTCGTOOODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-7-16-9(6-20-7)5-15-4-8-2-12(17(18)19)11(14)3-10(8)13/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine?
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine has a molecular weight of 299.30 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine is sourced from PubChem (CID 61283007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).