1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

C8H12F3NO3 — CID 137347072

IUPAC1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)15-5-1-3-7(12,4-2-5)6(13)14/h5H,1-4,12H2,(H,13,14)
InChIKeyKUVYKXMYXJNOEY-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.25
Rot. Bonds2

About 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid

1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (PubChem CID 137347072) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
PubChem CID137347072
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)15-5-1-3-7(12,4-2-5)6(13)14/h5H,1-4,12H2,(H,13,14)
InChIKeyKUVYKXMYXJNOEY-UHFFFAOYSA-N
XLogP1.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid (CID 137347072) is 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCC(OC(F)(F)F)CC1.
What is the InChIKey of 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is KUVYKXMYXJNOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)15-5-1-3-7(12,4-2-5)6(13)14/h5H,1-4,12H2,(H,13,14).
What are the key properties of 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid?
1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137347072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).