ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate

C15H26F3NO2 — CID 65089118

IUPACethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCC(C(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-4-21-13(20)14(19-10-15(16,17)18)8-5-6-12(7-9-14)11(2)3/h11-12,19H,4-10H2,1-3H3
InChIKeyTXKCLIMOPXUZGE-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate

ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate (PubChem CID 65089118) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
PubChem CID65089118
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Nameethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCCC(C(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-4-21-13(20)14(19-10-15(16,17)18)8-5-6-12(7-9-14)11(2)3/h11-12,19H,4-10H2,1-3H3
InChIKeyTXKCLIMOPXUZGE-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 115999245
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
4-propan-2-yl-1-(propylamino)cycloheptane-1-carboxamide
CID 65088722
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
CID 65088968
ethyl 1-(cyclopropylmethylamino)-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563540
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
CID 62703756

Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate (CID 65089118) is ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCCC(C(C)C)CC1.
What is the InChIKey of ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate?
The InChIKey is TXKCLIMOPXUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-4-21-13(20)14(19-10-15(16,17)18)8-5-6-12(7-9-14)11(2)3/h11-12,19H,4-10H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate?
ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 65089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).