N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline

C12H10F4N2S — CID 107644497

IUPACN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCCc1nc(CNc2c(F)c(F)cc(F)c2F)cs1
InChIInChI=1S/C12H10F4N2S/c1-2-9-18-6(5-19-9)4-17-12-10(15)7(13)3-8(14)11(12)16/h3,5,17H,2,4H2,1H3
InChIKeyXQDVLNQDAQMXFX-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.87
Rot. Bonds4

About N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline

N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline (PubChem CID 107644497) has the molecular formula C12H10F4N2S and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
PubChem CID107644497
Molecular FormulaC12H10F4N2S
Molecular Weight290.29 g/mol
Exact Mass290.05
IUPAC NameN-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCCc1nc(CNc2c(F)c(F)cc(F)c2F)cs1
InChIInChI=1S/C12H10F4N2S/c1-2-9-18-6(5-19-9)4-17-12-10(15)7(13)3-8(14)11(12)16/h3,5,17H,2,4H2,1H3
InChIKeyXQDVLNQDAQMXFX-UHFFFAOYSA-N
XLogP3.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 55021494
2,4,5-trichloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 62070827
1-(4-ethylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 103629573
2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethanol
CID 60727164
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226330
3-ethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]aniline
CID 60727503
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,2,3-trimethylbutan-1-amine
CID 102609934
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699387
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-methoxyaniline
CID 107266062
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]pentan-3-amine
CID 60727178

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline (CID 107644497) is N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline is CCc1nc(CNc2c(F)c(F)cc(F)c2F)cs1.
What is the InChIKey of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is XQDVLNQDAQMXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2S/c1-2-9-18-6(5-19-9)4-17-12-10(15)7(13)3-8(14)11(12)16/h3,5,17H,2,4H2,1H3.
What are the key properties of N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 107644497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).