1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine

C13H12F2N2O3S — CID 60811675

IUPAC1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2OC(F)F)cs1
InChIInChI=1S/C13H12F2N2O3S/c14-13(15)20-11-4-2-1-3-10(11)7-16-6-9-5-12(17(18)19)21-8-9/h1-5,8,13,16H,6-7H2
InChIKeyLRMJRHIFHWDKJC-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine

1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine (PubChem CID 60811675) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
PubChem CID60811675
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2OC(F)F)cs1
InChIInChI=1S/C13H12F2N2O3S/c14-13(15)20-11-4-2-1-3-10(11)7-16-6-9-5-12(17(18)19)21-8-9/h1-5,8,13,16H,6-7H2
InChIKeyLRMJRHIFHWDKJC-UHFFFAOYSA-N
XLogP3.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.55
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-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 43768592
1-(2-bromo-4,5-dimethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 119123535
1-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 29051450
1-(3-chloro-4-fluorophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]methanamine
CID 62537424
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855239
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
1-(5-chlorothiophen-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 62316220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine (CID 60811675) is 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine is O=[N+]([O-])c1cc(CNCc2ccccc2OC(F)F)cs1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
The InChIKey is LRMJRHIFHWDKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c14-13(15)20-11-4-2-1-3-10(11)7-16-6-9-5-12(17(18)19)21-8-9/h1-5,8,13,16H,6-7H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine?
1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine has a molecular weight of 314.31 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-[(5-nitrothiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 60811675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).