methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

C10H16F3NO3 — CID 59562773

IUPACmethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3/c1-16-8(15)9(14)4-2-7(3-5-9)17-6-10(11,12)13/h7H,2-6,14H2,1H3
InChIKeyNHTJIIWPLQSNFM-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.38
Rot. Bonds3

About methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate

methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (PubChem CID 59562773) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
PubChem CID59562773
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OCC(F)(F)F)CC1
InChIInChI=1S/C10H16F3NO3/c1-16-8(15)9(14)4-2-7(3-5-9)17-6-10(11,12)13/h7H,2-6,14H2,1H3
InChIKeyNHTJIIWPLQSNFM-UHFFFAOYSA-N
XLogP1.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate (CID 59562773) is methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is COC(=O)C1(N)CCC(OCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
The InChIKey is NHTJIIWPLQSNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-16-8(15)9(14)4-2-7(3-5-9)17-6-10(11,12)13/h7H,2-6,14H2,1H3.
What are the key properties of methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate?
methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate has a molecular weight of 255.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(2,2,2-trifluoroethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 59562773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).