2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid

C10H12F3NO2S — CID 106784045

IUPAC2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-2-3-4-6(8(15)16)7-5-14-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyLTMNVGNWRPXBKV-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid

2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid (PubChem CID 106784045) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid
PubChem CID106784045
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C10H12F3NO2S/c1-2-3-4-6(8(15)16)7-5-14-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyLTMNVGNWRPXBKV-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405168
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405181
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
CID 167532571
sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167565459
Methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171775
1-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
CID 169171841
3-(1,3-Thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694038
3-(5-Methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694082
3-(2-Methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 175526187
2-[2-(Fluoromethyl)-1,3-thiazol-5-yl]propanoic acid
CID 84771016

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid (CID 106784045) is 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid is CCCCC(C(=O)O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid?
The InChIKey is LTMNVGNWRPXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-2-3-4-6(8(15)16)7-5-14-9(17-7)10(11,12)13/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid?
2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid has a molecular weight of 267.27 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]hexanoic acid is sourced from PubChem (CID 106784045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).