2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

C14H22F3NO3 — CID 114390674

IUPAC2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-3-4-5-18(8-14(15,16)17)12(19)10-6-9(2)7-11(10)13(20)21/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyNESLLOFVVVUDQQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.92
Rot. Bonds6

About 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid

2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114390674) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114390674
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Name2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CC(C)CC1C(=O)O
InChIInChI=1S/C14H22F3NO3/c1-3-4-5-18(8-14(15,16)17)12(19)10-6-9(2)7-11(10)13(20)21/h9-11H,3-8H2,1-2H3,(H,20,21)
InChIKeyNESLLOFVVVUDQQ-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid (CID 114390674) is 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)C1CC(C)CC1C(=O)O.
What is the InChIKey of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is NESLLOFVVVUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-3-4-5-18(8-14(15,16)17)12(19)10-6-9(2)7-11(10)13(20)21/h9-11H,3-8H2,1-2H3,(H,20,21).
What are the key properties of 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid?
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2,2,2-trifluoroethyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114390674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).