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

C13H12F2N2O2S — CID 62840986

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])c(F)cc1F)c1ccsc1
InChIInChI=1S/C13H12F2N2O2S/c1-8(9-2-3-20-7-9)16-6-10-4-13(17(18)19)12(15)5-11(10)14/h2-5,7-8,16H,6H2,1H3
InChIKeyBLFFWHKKHWICTA-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.79
Rot. Bonds5

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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 62840986) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
PubChem CID62840986
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cc([N+](=O)[O-])c(F)cc1F)c1ccsc1
InChIInChI=1S/C13H12F2N2O2S/c1-8(9-2-3-20-7-9)16-6-10-4-13(17(18)19)12(15)5-11(10)14/h2-5,7-8,16H,6H2,1H3
InChIKeyBLFFWHKKHWICTA-UHFFFAOYSA-N
XLogP3.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.79
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

(1S)-N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81391936
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
2-[(2,4-difluoro-5-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 61245835
methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
(1S)-1-(4-chlorophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81356643
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
N-[(2,5-difluorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 63793388

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine (CID 62840986) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine is CC(NCc1cc([N+](=O)[O-])c(F)cc1F)c1ccsc1.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is BLFFWHKKHWICTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-8(9-2-3-20-7-9)16-6-10-4-13(17(18)19)12(15)5-11(10)14/h2-5,7-8,16H,6H2,1H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 298.31 g/mol, XLogP of 3.79, 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-ylethanamine is sourced from PubChem (CID 62840986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).