[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate

C18H32F3NO2 — CID 59204130

IUPAC[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC1(CC(F)(F)F)CCCC1
InChIInChI=1S/C18H32F3NO2/c1-3-5-12-22(13-6-4-2)14-9-16(23)24-17(10-7-8-11-17)15-18(19,20)21/h3-15H2,1-2H3
InChIKeyBRWBLNJIUNZSBE-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.09
Rot. Bonds11

About [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate

[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate (PubChem CID 59204130) has the molecular formula C18H32F3NO2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate
PubChem CID59204130
Molecular FormulaC18H32F3NO2
Molecular Weight351.45 g/mol
Exact Mass351.24
IUPAC Name[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate
SMILESCCCCN(CCCC)CCC(=O)OC1(CC(F)(F)F)CCCC1
InChIInChI=1S/C18H32F3NO2/c1-3-5-12-22(13-6-4-2)14-9-16(23)24-17(10-7-8-11-17)15-18(19,20)21/h3-15H2,1-2H3
InChIKeyBRWBLNJIUNZSBE-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethylcyclopentyl) pentanoate
CID 123172403
bis(1-pentylcyclohexyl) butanedioate
CID 174843513
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
3-(dibutylamino)propanoyl chloride
CID 39258356
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(dibutylamino)propanoate
CID 59013000
methyl 3-(dihexylamino)propanoate
CID 11032971
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
methyl 2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]ethyl-(2-methoxy-2-oxoethyl)amino]ethyl-butylamino]acetate
CID 58850907
(1-octylcyclopropyl) octanoate
CID 21488075

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate (CID 59204130) is [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate is CCCCN(CCCC)CCC(=O)OC1(CC(F)(F)F)CCCC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate?
The InChIKey is BRWBLNJIUNZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3NO2/c1-3-5-12-22(13-6-4-2)14-9-16(23)24-17(10-7-8-11-17)15-18(19,20)21/h3-15H2,1-2H3.
What are the key properties of [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate?
[1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate has a molecular weight of 351.45 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)cyclopentyl] 3-(dibutylamino)propanoate is sourced from PubChem (CID 59204130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).