1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid

C9H15F2NO3 — CID 156890051

IUPAC1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(OCC(F)F)CC1
InChIInChI=1S/C9H15F2NO3/c10-7(11)5-15-6-1-3-9(12,4-2-6)8(13)14/h6-7H,1-5,12H2,(H,13,14)
InChIKeyGHNAHDBJBVYXTI-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.99
Rot. Bonds4

About 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid

1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid (PubChem CID 156890051) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid
PubChem CID156890051
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCC(OCC(F)F)CC1
InChIInChI=1S/C9H15F2NO3/c10-7(11)5-15-6-1-3-9(12,4-2-6)8(13)14/h6-7H,1-5,12H2,(H,13,14)
InChIKeyGHNAHDBJBVYXTI-UHFFFAOYSA-N
XLogP0.99
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid (CID 156890051) is 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCC(OCC(F)F)CC1.
What is the InChIKey of 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid?
The InChIKey is GHNAHDBJBVYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c10-7(11)5-15-6-1-3-9(12,4-2-6)8(13)14/h6-7H,1-5,12H2,(H,13,14).
What are the key properties of 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid?
1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid has a molecular weight of 223.22 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,2-difluoroethoxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156890051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).