N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline

C14H14F2N2O2S — CID 62531621

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
SMILESCc1cc(C(C)Nc2c([N+](=O)[O-])ccc(F)c2F)c(C)s1
InChIInChI=1S/C14H14F2N2O2S/c1-7-6-10(9(3)21-7)8(2)17-14-12(18(19)20)5-4-11(15)13(14)16/h4-6,8,17H,1-3H3
InChIKeyVBTOHJLLRXMWHA-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.72
Rot. Bonds4

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline (PubChem CID 62531621) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
PubChem CID62531621
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline
SMILESCc1cc(C(C)Nc2c([N+](=O)[O-])ccc(F)c2F)c(C)s1
InChIInChI=1S/C14H14F2N2O2S/c1-7-6-10(9(3)21-7)8(2)17-14-12(18(19)20)5-4-11(15)13(14)16/h4-6,8,17H,1-3H3
InChIKeyVBTOHJLLRXMWHA-UHFFFAOYSA-N
XLogP4.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.72
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 N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-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

2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethyl-3-nitroaniline
CID 43733090
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoroaniline
CID 61076982
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methyl-5-nitropyridin-2-amine
CID 79173859
2,3-difluoro-6-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 62533475
3-(2,3-difluoro-6-nitroanilino)butanoic acid
CID 55086404
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43106448
5-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552842
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline (CID 62531621) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline is Cc1cc(C(C)Nc2c([N+](=O)[O-])ccc(F)c2F)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline?
The InChIKey is VBTOHJLLRXMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-7-6-10(9(3)21-7)8(2)17-14-12(18(19)20)5-4-11(15)13(14)16/h4-6,8,17H,1-3H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline has a molecular weight of 312.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoro-6-nitroaniline is sourced from PubChem (CID 62531621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).