4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid

C13H24FNO2 — CID 176663350

IUPAC4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCN(CCF)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24FNO2/c1-2-3-9-15(10-8-14)12-6-4-11(5-7-12)13(16)17/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyKOLNCVYFNQTYFX-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.70
Rot. Bonds7

About 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid

4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 176663350) has the molecular formula C13H24FNO2 and a molecular weight of 245.34 g/mol. Its IUPAC name is 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid
PubChem CID176663350
Molecular FormulaC13H24FNO2
Molecular Weight245.34 g/mol
Exact Mass245.18
IUPAC Name4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCN(CCF)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24FNO2/c1-2-3-9-15(10-8-14)12-6-4-11(5-7-12)13(16)17/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyKOLNCVYFNQTYFX-UHFFFAOYSA-N
XLogP2.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid (CID 176663350) is 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid is CCCCN(CCF)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is KOLNCVYFNQTYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2/c1-2-3-9-15(10-8-14)12-6-4-11(5-7-12)13(16)17/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid?
4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2-fluoroethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 176663350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).