3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid

C14H9ClF3NO4S — CID 20623583

IUPAC3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
SMILESO=C(CCl)Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)O
InChIInChI=1S/C14H9ClF3NO4S/c15-6-11(20)19-8-5-7(14(16,17)18)1-2-9(8)23-10-3-4-24-12(10)13(21)22/h1-5H,6H2,(H,19,20)(H,21,22)
InChIKeyFGWHSMCNVYESDR-UHFFFAOYSA-N
MW379.74 g/mol
LogP4.43
Rot. Bonds5

About 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid

3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid (PubChem CID 20623583) has the molecular formula C14H9ClF3NO4S and a molecular weight of 379.74 g/mol. Its IUPAC name is 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
PubChem CID20623583
Molecular FormulaC14H9ClF3NO4S
Molecular Weight379.74 g/mol
Exact Mass378.99
IUPAC Name3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
SMILESO=C(CCl)Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)O
InChIInChI=1S/C14H9ClF3NO4S/c15-6-11(20)19-8-5-7(14(16,17)18)1-2-9(8)23-10-3-4-24-12(10)13(21)22/h1-5H,6H2,(H,19,20)(H,21,22)
InChIKeyFGWHSMCNVYESDR-UHFFFAOYSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-ethoxy-5-(trifluoromethyl)phenyl]acetamide
CID 698335
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
dimethyl (E)-2-[2-(2-methoxycarbonylthiophen-3-yl)oxy-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168567833
[2-oxo-2-[2-propoxy-5-(trifluoromethyl)anilino]ethyl] 3-methylthiophene-2-carboxylate
CID 7835097
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
3-(4-tert-butylphenoxy)thiophene-2-carboxylic acid
CID 141018915
1-(2-bromothiophen-3-yl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 138720410
3-[2-(2,5-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336099
2-chloro-N-[5-(1,1-difluoroethyl)-2-fluorophenyl]acetamide
CID 166428369
N-[2-(4-ethoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505901
methyl 3-[4-chloro-2-[(4-chlorobenzoyl)amino]phenoxy]thiophene-2-carboxylate
CID 2808798
2-chloro-N-[4-methoxy-2-[4-(trifluoromethyl)benzoyl]phenyl]acetamide
CID 86231173

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid (CID 20623583) is 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid is O=C(CCl)Nc1cc(C(F)(F)F)ccc1Oc1ccsc1C(=O)O.
What is the InChIKey of 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The InChIKey is FGWHSMCNVYESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO4S/c15-6-11(20)19-8-5-7(14(16,17)18)1-2-9(8)23-10-3-4-24-12(10)13(21)22/h1-5H,6H2,(H,19,20)(H,21,22).
What are the key properties of 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid has a molecular weight of 379.74 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 20623583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).