2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate

C9H14F3NO2 — CID 15170736

IUPAC2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate
SMILESNC1(C(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)6-15-7(14)8(13)4-2-1-3-5-8/h1-6,13H2
InChIKeyIXUCZQPPVUGGBM-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.75
Rot. Bonds2

About 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate

2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate (PubChem CID 15170736) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate
PubChem CID15170736
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate
SMILESNC1(C(=O)OCC(F)(F)F)CCCCC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)6-15-7(14)8(13)4-2-1-3-5-8/h1-6,13H2
InChIKeyIXUCZQPPVUGGBM-UHFFFAOYSA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate (CID 15170736) is 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate is NC1(C(=O)OCC(F)(F)F)CCCCC1.
What is the InChIKey of 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate?
The InChIKey is IXUCZQPPVUGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)6-15-7(14)8(13)4-2-1-3-5-8/h1-6,13H2.
What are the key properties of 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate?
2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 15170736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).