1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid

C13H16F3NO3 — CID 166666815

IUPAC1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NC(c2ccoc2)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)10(9-4-7-20-8-9)17-12(11(18)19)5-2-1-3-6-12/h4,7-8,10,17H,1-3,5-6H2,(H,18,19)
InChIKeyPLFGYMSPYVMHMB-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.26
Rot. Bonds4

About 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid

1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 166666815) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid
PubChem CID166666815
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NC(c2ccoc2)C(F)(F)F)CCCCC1
InChIInChI=1S/C13H16F3NO3/c14-13(15,16)10(9-4-7-20-8-9)17-12(11(18)19)5-2-1-3-6-12/h4,7-8,10,17H,1-3,5-6H2,(H,18,19)
InChIKeyPLFGYMSPYVMHMB-UHFFFAOYSA-N
XLogP3.26
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid (CID 166666815) is 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1(NC(c2ccoc2)C(F)(F)F)CCCCC1.
What is the InChIKey of 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PLFGYMSPYVMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c14-13(15,16)10(9-4-7-20-8-9)17-12(11(18)19)5-2-1-3-6-12/h4,7-8,10,17H,1-3,5-6H2,(H,18,19).
What are the key properties of 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid?
1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2,2-trifluoro-1-(furan-3-yl)ethyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166666815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).