2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline

C13H11F3N2O2S — CID 66480932

IUPAC2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(C(F)(F)F)cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N2O2S/c1-8-2-3-10(13(14,15)16)5-11(8)17-6-9-4-12(18(19)20)21-7-9/h2-5,7,17H,6H2,1H3
InChIKeyVWPVQWOQIWMYOH-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.60
Rot. Bonds4

About 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 66480932) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID66480932
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ccc(C(F)(F)F)cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H11F3N2O2S/c1-8-2-3-10(13(14,15)16)5-11(8)17-6-9-4-12(18(19)20)21-7-9/h2-5,7,17H,6H2,1H3
InChIKeyVWPVQWOQIWMYOH-UHFFFAOYSA-N
XLogP4.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.60
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

methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 66478762
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methyl-5-(trifluoromethyl)aniline
CID 66480735
1-(5-nitrothiophen-3-yl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82712072
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
N-ethyl-2-methyl-5-(trifluoromethyl)aniline
CID 66480929
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline (CID 66480932) is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline is Cc1ccc(C(F)(F)F)cc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is VWPVQWOQIWMYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8-2-3-10(13(14,15)16)5-11(8)17-6-9-4-12(18(19)20)21-7-9/h2-5,7,17H,6H2,1H3.
What are the key properties of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline?
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 316.30 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 66480932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).