3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid

C9H11F3N2O2S — CID 103243292

IUPAC3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
SMILESCc1ncc(CNCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5-14-3-6(17-5)2-13-4-7(8(15)16)9(10,11)12/h3,7,13H,2,4H2,1H3,(H,15,16)
InChIKeyULSBRCBNAXEJMM-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.80
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid (PubChem CID 103243292) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
PubChem CID103243292
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
SMILESCc1ncc(CNCC(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5-14-3-6(17-5)2-13-4-7(8(15)16)9(10,11)12/h3,7,13H,2,4H2,1H3,(H,15,16)
InChIKeyULSBRCBNAXEJMM-UHFFFAOYSA-N
XLogP1.80
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid with MolForge

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Related Compounds

1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 60941890
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 93367091
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 112555963
2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79623536
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115587199
2-N,2-N-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 61042812
3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
CID 103258518
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 166253350
benzyl 2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 106483964
tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442018
3-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]hexan-1-ol
CID 111470620
2-[2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]acetic acid
CID 115461723

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid (CID 103243292) is 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid is Cc1ncc(CNCC(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid?
The InChIKey is ULSBRCBNAXEJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5-14-3-6(17-5)2-13-4-7(8(15)16)9(10,11)12/h3,7,13H,2,4H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid is sourced from PubChem (CID 103243292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).