3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid

C13H22F3NO2 — CID 63075078

IUPAC3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCCC1CCC(N(C)C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-9-4-6-10(7-5-9)17(2)11(8-12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyCNGLEQRXRMUOKF-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds5

About 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid

3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid (PubChem CID 63075078) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid
PubChem CID63075078
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid
SMILESCCC1CCC(N(C)C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-9-4-6-10(7-5-9)17(2)11(8-12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyCNGLEQRXRMUOKF-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid (CID 63075078) is 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid is CCC1CCC(N(C)C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid?
The InChIKey is CNGLEQRXRMUOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-9-4-6-10(7-5-9)17(2)11(8-12(18)19)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid?
3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)-methylamino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63075078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).