ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C11H18F3NO2 — CID 54893184

IUPACethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18F3NO2/c1-2-17-9(16)10(6-4-3-5-7-10)15-8-11(12,13)14/h15H,2-8H2,1H3
InChIKeyAJHJHVQODFOECM-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.40
Rot. Bonds4

About ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54893184) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54893184
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Nameethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCCC1
InChIInChI=1S/C11H18F3NO2/c1-2-17-9(16)10(6-4-3-5-7-10)15-8-11(12,13)14/h15H,2-8H2,1H3
InChIKeyAJHJHVQODFOECM-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-(methylamino)cyclohexane-1-carboxylate
CID 21303779
Methyl 1-(methylamino)cyclohexane-1-carboxylate hydrochloride
CID 69476326
Methyl 2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628340
ethyl (2S,6R)-6-(trifluoromethyl)piperidine-2-carboxylate
CID 135039254
Methyl 4-(5,5-difluoropentyl)piperidine-2-carboxylate
CID 21076064
Methyl 2-(4,4-difluorocyclohexyl)-2-(methylamino)acetate
CID 58137875
ethyl (3S)-8,8-difluoro-2-azaspiro[4.5]decane-3-carboxylate
CID 58313096
Methyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755908
Methyl 1-(methylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64756096
Methyl 1-(propan-2-ylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757019
Methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
2-(2,2,2-Trifluoroethylamino)ethyl cyclohexanecarboxylate
CID 67966970

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54893184) is ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCCCC1.
What is the InChIKey of ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is AJHJHVQODFOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-17-9(16)10(6-4-3-5-7-10)15-8-11(12,13)14/h15H,2-8H2,1H3.
What are the key properties of ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54893184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).