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

C12H11F3N2S — CID 62809929

IUPAC3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1CCNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2S/c1-7-11(18-6-17-7)2-3-16-8-4-9(13)12(15)10(14)5-8/h4-6,16H,2-3H2,1H3
InChIKeyKRXXDDKRDOKBRH-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.52
Rot. Bonds4

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

3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (PubChem CID 62809929) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
PubChem CID62809929
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
SMILESCc1ncsc1CCNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3N2S/c1-7-11(18-6-17-7)2-3-16-8-4-9(13)12(15)10(14)5-8/h4-6,16H,2-3H2,1H3
InChIKeyKRXXDDKRDOKBRH-UHFFFAOYSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62809050
3,4-dichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62071151
4-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62069570
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-phenylaniline
CID 62253869
N-[(3,4-difluorophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 55034678
2,4,5-trichloro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62072016
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 62070801
5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82016405
N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 55237246
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 62071321
2,3-dimethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]butan-2-ol
CID 103993489

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The IUPAC name of 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline (CID 62809929) is 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The canonical SMILES for 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is Cc1ncsc1CCNc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
The InChIKey is KRXXDDKRDOKBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2S/c1-7-11(18-6-17-7)2-3-16-8-4-9(13)12(15)10(14)5-8/h4-6,16H,2-3H2,1H3.
What are the key properties of 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline?
3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline has a molecular weight of 272.30 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 62809929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).