methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate

C13H22F3NO2 — CID 65235971

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

About methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate

methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 65235971) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate
PubChem CID65235971
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate
SMILESCCCNC1(CC(=O)OC)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-3-8-17-12(9-11(18)19-2)6-4-10(5-7-12)13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyQLJISHSFGYNZHF-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate (CID 65235971) is methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate is CCCNC1(CC(=O)OC)CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is QLJISHSFGYNZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-8-17-12(9-11(18)19-2)6-4-10(5-7-12)13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate 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 methyl 2-[1-(propylamino)-4-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 65235971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).