1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid

C10H14F3NO4 — CID 55261667

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCOCC(F)(F)F)CCC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)6-18-5-4-14-7(15)9(8(16)17)2-1-3-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyBBAIOSKDXZLJPO-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.94
Rot. Bonds6

About 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid

1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 55261667) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID55261667
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)NCCOCC(F)(F)F)CCC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)6-18-5-4-14-7(15)9(8(16)17)2-1-3-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyBBAIOSKDXZLJPO-UHFFFAOYSA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide
CID 63828489
1-(2-ethoxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62096609
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
CID 77009358
1-carbamothioyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
CID 80591543
1-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119279337
1-(2-cyclohexyloxyethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 63833547
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978794
1-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
CID 115521710
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-3-carboxamide
CID 55260889
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetic acid
CID 61492672
1-(4-propan-2-yloxybutylcarbamoyl)cyclobutane-1-carboxylic acid
CID 106005703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid (CID 55261667) is 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)NCCOCC(F)(F)F)CCC1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BBAIOSKDXZLJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)6-18-5-4-14-7(15)9(8(16)17)2-1-3-9/h1-6H2,(H,14,15)(H,16,17).
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 55261667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).