methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate

C12H20F3NO2 — CID 64755273

IUPACmethyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)CCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-18-11(17)3-2-8-16-10-6-4-9(5-7-10)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyCZQNALOKGRMMRU-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate

methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate (PubChem CID 64755273) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
PubChem CID64755273
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namemethyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate
SMILESCOC(=O)CCCNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-18-11(17)3-2-8-16-10-6-4-9(5-7-10)12(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyCZQNALOKGRMMRU-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate (CID 64755273) is methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate is COC(=O)CCCNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
The InChIKey is CZQNALOKGRMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-18-11(17)3-2-8-16-10-6-4-9(5-7-10)12(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate?
methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethyl)cyclohexyl]amino]butanoate is sourced from PubChem (CID 64755273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).