methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate

C13H22F3NO2 — CID 66096061

IUPACmethyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate
SMILESCCC(N)C1(CC(=O)OC)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-10(17)12(8-11(18)19-2)6-4-5-9(7-12)13(14,15)16/h9-10H,3-8,17H2,1-2H3
InChIKeyNZCRWYVGHWJAFP-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate

methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 66096061) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate
PubChem CID66096061
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namemethyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate
SMILESCCC(N)C1(CC(=O)OC)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-10(17)12(8-11(18)19-2)6-4-5-9(7-12)13(14,15)16/h9-10H,3-8,17H2,1-2H3
InChIKeyNZCRWYVGHWJAFP-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
CID 66096622
3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
CID 125479072
methyl 2-(1-amino-3-methylcyclohexyl)acetate
CID 79848601
2-[1-(1-aminopropyl)-3-ethylcyclopentyl]acetic acid
CID 66096901
ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64759457
1-(aminomethyl)-N-butan-2-yl-N-(2-methoxyethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64757009
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-[2-(1-aminopropyl)-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl]acetate
CID 115511242
methyl 2-(1-hydroxy-3-propan-2-ylcyclohexyl)butanoate
CID 107450367
2-[1-(1-aminopropyl)-4,4-dimethylcycloheptyl]acetic acid
CID 66097341
cis-(1R,3R)-1-(aminomethyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 95278571

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate (CID 66096061) is methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate is CCC(N)C1(CC(=O)OC)CCCC(C(F)(F)F)C1.
What is the InChIKey of methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is NZCRWYVGHWJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-10(17)12(8-11(18)19-2)6-4-5-9(7-12)13(14,15)16/h9-10H,3-8,17H2,1-2H3.
What are the key properties of methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate?
methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate has a molecular weight of 281.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-aminopropyl)-3-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 66096061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).