ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

C13H22F3NO2 — CID 64755728

IUPACethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-9-17-12(11(18)19-4-2)7-5-10(6-8-12)13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyXKTSBQXVCVBYPA-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds5

About ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64755728) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64755728
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-9-17-12(11(18)19-4-2)7-5-10(6-8-12)13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyXKTSBQXVCVBYPA-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 3-(dimethylamino)-1-(propylamino)cyclopentane-1-carboxylate
CID 79649561
ethyl 1-(propylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carboxylate
CID 79644712
ethyl 1-(2-azidoethylamino)-4-tert-butylcyclohexane-1-carboxylate
CID 66190432
ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64759457
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
CID 79637630
ethyl 3-(oxan-4-ylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 79646481
ethyl 3-(3,3-dimethylbutoxy)-1-(propylamino)cyclopentane-1-carboxylate
CID 79644709
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
ethyl 3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylate
CID 64751111

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64755728) is ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is XKTSBQXVCVBYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-9-17-12(11(18)19-4-2)7-5-10(6-8-12)13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(propylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64755728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).