ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate

C14H25F3N2O2 — CID 64759457

IUPACethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-4-21-12(20)13(18-8-9-19(2)3)7-5-6-11(10-13)14(15,16)17/h11,18H,4-10H2,1-3H3
InChIKeyZBGAFCFVTVVFSK-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.19
Rot. Bonds6

About ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64759457) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64759457
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Nameethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCCN(C)C)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H25F3N2O2/c1-4-21-12(20)13(18-8-9-19(2)3)7-5-6-11(10-13)14(15,16)17/h11,18H,4-10H2,1-3H3
InChIKeyZBGAFCFVTVVFSK-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64759455
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64755728
ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079017
methyl 1-[2-(dimethylamino)ethylamino]-3-methylcyclohexane-1-carboxylate
CID 54895132
ethyl 3-[2-(dimethylamino)ethylamino]-1,5-dimethylpyrrolidine-3-carboxylate
CID 81467403
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
CID 65085158
ethyl 3-[butyl(methyl)amino]-1-(ethylamino)cyclohexane-1-carboxylate
CID 79636878
ethyl 1-(ethylamino)-3-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
CID 79637628
ethyl 3-piperidin-1-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 79628675

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64759457) is ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(NCCN(C)C)CCCC(C(F)(F)F)C1.
What is the InChIKey of ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is ZBGAFCFVTVVFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-4-21-12(20)13(18-8-9-19(2)3)7-5-6-11(10-13)14(15,16)17/h11,18H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64759457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).