cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C9H14F3NO4 — CID 86681199

IUPACcis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCC[C@H](C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h5-6H,1-4,8H2,(H,9,10);(H,6,7)/t5-,6+;/m0./s1
InChIKeyWEYSQDZDLIUHBS-RIHPBJNCSA-N
MW257.21 g/mol
LogP1.22
Rot. Bonds1

About cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86681199) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86681199
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namecis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CCC[C@H](C(=O)O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h5-6H,1-4,8H2,(H,9,10);(H,6,7)/t5-,6+;/m0./s1
InChIKeyWEYSQDZDLIUHBS-RIHPBJNCSA-N
XLogP1.22
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86681199) is cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is N[C@@H]1CCC[C@H](C(=O)O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WEYSQDZDLIUHBS-RIHPBJNCSA-N. The full InChI is InChI=1S/C7H13NO2.C2HF3O2/c8-6-3-1-2-5(4-6)7(9)10;3-2(4,5)1(6)7/h5-6H,1-4,8H2,(H,9,10);(H,6,7)/t5-,6+;/m0./s1.
What are the key properties of cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-aminocyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).