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

C13H12F4N2S — CID 107643595

IUPACN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1nc(C)c(C(C)Nc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F4N2S/c1-5-13(20-7(3)18-5)6(2)19-12-10(16)8(14)4-9(15)11(12)17/h4,6,19H,1-3H3
InChIKeyYSARPKIHPOZTLQ-UHFFFAOYSA-N
MW304.31 g/mol
LogP4.49
Rot. Bonds3

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

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline (PubChem CID 107643595) has the molecular formula C13H12F4N2S and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
PubChem CID107643595
Molecular FormulaC13H12F4N2S
Molecular Weight304.31 g/mol
Exact Mass304.07
IUPAC NameN-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1nc(C)c(C(C)Nc2c(F)c(F)cc(F)c2F)s1
InChIInChI=1S/C13H12F4N2S/c1-5-13(20-7(3)18-5)6(2)19-12-10(16)8(14)4-9(15)11(12)17/h4,6,19H,1-3H3
InChIKeyYSARPKIHPOZTLQ-UHFFFAOYSA-N
XLogP4.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline (CID 107643595) is N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline is Cc1nc(C)c(C(C)Nc2c(F)c(F)cc(F)c2F)s1.
What is the InChIKey of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is YSARPKIHPOZTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2S/c1-5-13(20-7(3)18-5)6(2)19-12-10(16)8(14)4-9(15)11(12)17/h4,6,19H,1-3H3.
What are the key properties of N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline?
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 304.31 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 107643595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).