4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C14H11F6NO2S — CID 89101256

IUPAC4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)c(C(=O)O)s1
InChIInChI=1S/C14H11F6NO2S/c1-6-21-10(11(24-6)12(22)23)4-7-2-8(13(15,16)17)5-9(3-7)14(18,19)20/h2,5,7H,3-4H2,1H3,(H,22,23)
InChIKeyRGRMLCNGEYPJCD-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.69
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 89101256) has the molecular formula C14H11F6NO2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID89101256
Molecular FormulaC14H11F6NO2S
Molecular Weight371.30 g/mol
Exact Mass371.04
IUPAC Name4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)c(C(=O)O)s1
InChIInChI=1S/C14H11F6NO2S/c1-6-21-10(11(24-6)12(22)23)4-7-2-8(13(15,16)17)5-9(3-7)14(18,19)20/h2,5,7H,3-4H2,1H3,(H,22,23)
InChIKeyRGRMLCNGEYPJCD-UHFFFAOYSA-N
XLogP4.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 89101256) is 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CC2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)c(C(=O)O)s1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RGRMLCNGEYPJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2S/c1-6-21-10(11(24-6)12(22)23)4-7-2-8(13(15,16)17)5-9(3-7)14(18,19)20/h2,5,7H,3-4H2,1H3,(H,22,23).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 371.30 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89101256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).