(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

C11H18F3NO2 — CID 79798178

IUPAC(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CCCC(OC(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7-4-3-5-8(6-7)17-9(16)10(2,15)11(12,13)14/h7-8H,3-6,15H2,1-2H3
InChIKeyQOGCKNMCVMQSAJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.39
Rot. Bonds2

About (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate

(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 79798178) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
PubChem CID79798178
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
SMILESCC1CCCC(OC(=O)C(C)(N)C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2/c1-7-4-3-5-8(6-7)17-9(16)10(2,15)11(12,13)14/h7-8H,3-6,15H2,1-2H3
InChIKeyQOGCKNMCVMQSAJ-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate (CID 79798178) is (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is CC1CCCC(OC(=O)C(C)(N)C(F)(F)F)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is QOGCKNMCVMQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-7-4-3-5-8(6-7)17-9(16)10(2,15)11(12,13)14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate?
(3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 253.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 79798178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).