(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

C12H20F3NO2 — CID 79798514

IUPAC(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CCC(OC(=O)C(C)(N)C(F)(F)F)CC1C
InChIInChI=1S/C12H20F3NO2/c1-7-4-5-9(6-8(7)2)18-10(17)11(3,16)12(13,14)15/h7-9H,4-6,16H2,1-3H3
InChIKeyDCNZSVIEQGDSHG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.63
Rot. Bonds2

About (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 79798514) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
PubChem CID79798514
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CCC(OC(=O)C(C)(N)C(F)(F)F)CC1C
InChIInChI=1S/C12H20F3NO2/c1-7-4-5-9(6-8(7)2)18-10(17)11(3,16)12(13,14)15/h7-9H,4-6,16H2,1-3H3
InChIKeyDCNZSVIEQGDSHG-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (CID 79798514) is (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is CC1CCC(OC(=O)C(C)(N)C(F)(F)F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is DCNZSVIEQGDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-7-4-5-9(6-8(7)2)18-10(17)11(3,16)12(13,14)15/h7-9H,4-6,16H2,1-3H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
(3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 267.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 79798514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).