6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H20F3NO3 — CID 60949932

IUPAC6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21)
InChIKeyKFYGNCFEXMVALS-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.84
Rot. Bonds6

About 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60949932) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60949932
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21)
InChIKeyKFYGNCFEXMVALS-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60949932) is 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KFYGNCFEXMVALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21).
What are the key properties of 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60949932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).