N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

C12H10F2N2O2S — CID 63248342

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccsc2)c(F)cc1F
InChIInChI=1S/C12H10F2N2O2S/c13-10-4-11(14)12(16(17)18)3-9(10)6-15-5-8-1-2-19-7-8/h1-4,7,15H,5-6H2
InChIKeyXVDRIKHTEKDATJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.22
Rot. Bonds5

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (PubChem CID 63248342) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
PubChem CID63248342
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccsc2)c(F)cc1F
InChIInChI=1S/C12H10F2N2O2S/c13-10-4-11(14)12(16(17)18)3-9(10)6-15-5-8-1-2-19-7-8/h1-4,7,15H,5-6H2
InChIKeyXVDRIKHTEKDATJ-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248080
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 62840986
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248220
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
1-(2,4-difluoro-5-nitrophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305615
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine (CID 63248342) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is O=[N+]([O-])c1cc(CNCc2ccsc2)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
The InChIKey is XVDRIKHTEKDATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c13-10-4-11(14)12(16(17)18)3-9(10)6-15-5-8-1-2-19-7-8/h1-4,7,15H,5-6H2.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine has a molecular weight of 284.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 63248342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).