[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride

C7H7ClF3NO2S — CID 16639953

IUPAC[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride
SMILESCOC(=O)c1sc(C(F)(F)F)cc1[NH3+].[Cl-]
InChIInChI=1S/C7H6F3NO2S.ClH/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10;/h2H,11H2,1H3;1H
InChIKeyQKZDNXYMHMZFRK-UHFFFAOYSA-N
MW261.65 g/mol
LogP-1.57
Rot. Bonds1

About [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride

[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride (PubChem CID 16639953) has the molecular formula C7H7ClF3NO2S and a molecular weight of 261.65 g/mol. Its IUPAC name is [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride.

Molecular Properties

Compound Name[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride
PubChem CID16639953
Molecular FormulaC7H7ClF3NO2S
Molecular Weight261.65 g/mol
Exact Mass260.98
IUPAC Name[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride
SMILESCOC(=O)c1sc(C(F)(F)F)cc1[NH3+].[Cl-]
InChIInChI=1S/C7H6F3NO2S.ClH/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10;/h2H,11H2,1H3;1H
InChIKeyQKZDNXYMHMZFRK-UHFFFAOYSA-N
XLogP-1.57
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride?
The IUPAC name of [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride (CID 16639953) is [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride.
What is the SMILES notation for [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride?
The canonical SMILES for [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride is COC(=O)c1sc(C(F)(F)F)cc1[NH3+].[Cl-].
What is the InChIKey of [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride?
The InChIKey is QKZDNXYMHMZFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S.ClH/c1-13-6(12)5-3(11)2-4(14-5)7(8,9)10;/h2H,11H2,1H3;1H.
What are the key properties of [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride?
[2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride has a molecular weight of 261.65 g/mol, XLogP of -1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyl-5-(trifluoromethyl)thiophen-3-yl]azanium chloride is sourced from PubChem (CID 16639953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).