2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid

C12H9ClF3NO3S — CID 161466771

IUPAC2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1Cl.O=C(O)c1cncs1
InChIInChI=1S/C8H6ClF3O.C4H3NO2S/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;6-4(7)3-1-5-2-8-3/h2-4H,1H3;1-2H,(H,6,7)
InChIKeyWCNRKPQTXYPNPX-UHFFFAOYSA-N
MW339.72 g/mol
LogP4.21
Rot. Bonds2

About 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid

2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid (PubChem CID 161466771) has the molecular formula C12H9ClF3NO3S and a molecular weight of 339.72 g/mol. Its IUPAC name is 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid
PubChem CID161466771
Molecular FormulaC12H9ClF3NO3S
Molecular Weight339.72 g/mol
Exact Mass338.99
IUPAC Name2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid
SMILESCOc1ccc(C(F)(F)F)cc1Cl.O=C(O)c1cncs1
InChIInChI=1S/C8H6ClF3O.C4H3NO2S/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;6-4(7)3-1-5-2-8-3/h2-4H,1H3;1-2H,(H,6,7)
InChIKeyWCNRKPQTXYPNPX-UHFFFAOYSA-N
XLogP4.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
N-[4-(2-cyanopropan-2-yl)-2-methoxyphenyl]-3,4-dimethoxybenzamide;1,3-thiazole-5-carboxylic acid
CID 69043521
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
methyl 6-[2-chloro-4-(trifluoromethyl)phenyl]-3-methoxypyridine-2-carboxylate
CID 142574536
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666
5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 82631175
N'-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108955403
4-[2-methoxy-5-(trifluoromethyl)phenyl]benzoic acid
CID 53218469
(2R)-2-(3-chloro-4-methoxyphenyl)-2-(dimethylamino)propanoic acid
CID 97034755
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80571913
5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid (CID 161466771) is 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid is COc1ccc(C(F)(F)F)cc1Cl.O=C(O)c1cncs1.
What is the InChIKey of 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid?
The InChIKey is WCNRKPQTXYPNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O.C4H3NO2S/c1-13-7-3-2-5(4-6(7)9)8(10,11)12;6-4(7)3-1-5-2-8-3/h2-4H,1H3;1-2H,(H,6,7).
What are the key properties of 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid?
2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid has a molecular weight of 339.72 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methoxy-4-(trifluoromethyl)benzene;1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 161466771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).