2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline

C13H12F2N2O2S — CID 81310580

IUPAC2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
SMILESCc1ccc(C(C)Nc2c(F)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F2N2O2S/c1-7-3-4-12(20-7)8(2)16-13-10(15)5-9(14)6-11(13)17(18)19/h3-6,8,16H,1-2H3
InChIKeyDUAWLXXBGWBVAK-UHFFFAOYSA-N
MW298.31 g/mol
LogP4.42
Rot. Bonds4

About 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline

2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline (PubChem CID 81310580) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
PubChem CID81310580
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
SMILESCc1ccc(C(C)Nc2c(F)cc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F2N2O2S/c1-7-3-4-12(20-7)8(2)16-13-10(15)5-9(14)6-11(13)17(18)19/h3-6,8,16H,1-2H3
InChIKeyDUAWLXXBGWBVAK-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 54.42
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'}

Analyze 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2,4-difluoro-6-nitroanilino)ethyl]phenol
CID 81304397
N-[1-(4-bromophenyl)ethyl]-2,4-difluoro-6-nitroaniline
CID 81304103
4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 133360060
3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 47389861
2,3,5-trifluoro-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 55119065
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
5-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitropyridin-2-amine
CID 66278508
1-(4-methyl-3-nitrophenyl)-N-[1-(5-methylthiophen-2-yl)ethyl]ethanamine
CID 61473036
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzaldehyde
CID 83105125
6-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 81447678
2,6-difluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 82818453
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline?
The IUPAC name of 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline (CID 81310580) is 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline.
What is the SMILES notation for 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline?
The canonical SMILES for 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline is Cc1ccc(C(C)Nc2c(F)cc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline?
The InChIKey is DUAWLXXBGWBVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-7-3-4-12(20-7)8(2)16-13-10(15)5-9(14)6-11(13)17(18)19/h3-6,8,16H,1-2H3.
What are the key properties of 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline?
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline has a molecular weight of 298.31 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline is sourced from PubChem (CID 81310580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).