[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate

C11H18F3NO2 — CID 166023242

IUPAC[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14/h7-9H,2-6,15H2,1H3/t7-,8?,9?/m0/s1
InChIKeyOCLQGQMKEJYZRT-UEJVZZJDSA-N
MW253.26 g/mol
LogP2.25
Rot. Bonds3

About [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate

[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate (PubChem CID 166023242) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate
PubChem CID166023242
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14/h7-9H,2-6,15H2,1H3/t7-,8?,9?/m0/s1
InChIKeyOCLQGQMKEJYZRT-UEJVZZJDSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate (CID 166023242) is [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate?
The InChIKey is OCLQGQMKEJYZRT-UEJVZZJDSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7(15)10(16)17-6-8-2-4-9(5-3-8)11(12,13)14/h7-9H,2-6,15H2,1H3/t7-,8?,9?/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate?
[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate has a molecular weight of 253.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 166023242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).