2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid

C12H18F3NO3 — CID 115515705

IUPAC2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLOTWXSIXRRWPQ-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.19
Rot. Bonds6

About 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 115515705) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID115515705
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C12H18F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLLOTWXSIXRRWPQ-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Cyclopentyl-2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120696116
2-Methyl-4-oxo-2-propan-2-yl-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 43529728
2-[[3-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868239
2-[[4-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868339
2-[[2-(Trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54868352
2-Methyl-4-oxo-2-propan-2-yl-4-(3,3,3-trifluoropropylamino)butanoic acid
CID 55175138
2-(2,2,2-Trifluoroethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60792519
3,3-Dimethyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentanoic acid
CID 62935228
2-(3,3,3-Trifluoropropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 63226040
3,3-Dimethyl-5-oxo-5-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63226042
2,2-Dimethyl-3-[[3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64834835
3-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834860

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid (CID 115515705) is 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is LLOTWXSIXRRWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-11(2)7(8(11)10(18)19)9(17)16-6-4-3-5-12(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(5,5,5-trifluoropentylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115515705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).