ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate

C13H22F3NO2 — CID 64758370

IUPACethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-4-19-11(18)9-12(17(2)3)7-5-10(6-8-12)13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyHGTNHJMOTVAVAJ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate

ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate (PubChem CID 64758370) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate
PubChem CID64758370
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(N(C)C)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-4-19-11(18)9-12(17(2)3)7-5-10(6-8-12)13(14,15)16/h10H,4-9H2,1-3H3
InChIKeyHGTNHJMOTVAVAJ-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate (CID 64758370) is ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate is CCOC(=O)CC1(N(C)C)CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
The InChIKey is HGTNHJMOTVAVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-4-19-11(18)9-12(17(2)3)7-5-10(6-8-12)13(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate?
ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate has a molecular weight of 281.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(dimethylamino)-4-(trifluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 64758370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).