2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate

C12H20F3NO2 — CID 67966979

IUPAC2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
SMILESO=C(OCCNCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)9-16-7-8-18-11(17)10-5-3-1-2-4-6-10/h10,16H,1-9H2
InChIKeyJTBQXVUKVOBFEI-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds5

About 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate

2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate (PubChem CID 67966979) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
PubChem CID67966979
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate
SMILESO=C(OCCNCC(F)(F)F)C1CCCCCC1
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)9-16-7-8-18-11(17)10-5-3-1-2-4-6-10/h10,16H,1-9H2
InChIKeyJTBQXVUKVOBFEI-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(sulfinoamino)ethoxycarbonylcyclopentane
CID 146769599
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl cycloheptanecarboxylate
CID 68733385
(4,4-difluoro-3,3-dimethylpentyl) cyclohexanecarboxylate
CID 118696020
3-(propylamino)propyl cyclohexanecarboxylate
CID 82532737
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-cyclohexylethyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951802
2-[2-(butylamino)ethoxy]ethyl cyclohexanecarboxylate
CID 82532258
2-(cycloheptanecarbonyloxy)ethyl-(trifluoromethylsulfanyl)azanide
CID 162451101
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
ethyl 1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidine-3-carboxylate
CID 78914745

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate (CID 67966979) is 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate is O=C(OCCNCC(F)(F)F)C1CCCCCC1.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate?
The InChIKey is JTBQXVUKVOBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c13-12(14,15)9-16-7-8-18-11(17)10-5-3-1-2-4-6-10/h10,16H,1-9H2.
What are the key properties of 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate?
2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)ethyl cycloheptanecarboxylate is sourced from PubChem (CID 67966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).