4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid

C10H14F3NO4 — CID 61171961

IUPAC4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)OCC(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)5-18-9(17)14-7-3-1-6(2-4-7)8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16)
InChIKeyJQZJIAJTVRDNKK-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.92
Rot. Bonds3

About 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid

4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 61171961) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid
PubChem CID61171961
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)OCC(F)(F)F
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)5-18-9(17)14-7-3-1-6(2-4-7)8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16)
InChIKeyJQZJIAJTVRDNKK-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid (CID 61171961) is 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)OCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is JQZJIAJTVRDNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)5-18-9(17)14-7-3-1-6(2-4-7)8(15)16/h6-7H,1-5H2,(H,14,17)(H,15,16).
What are the key properties of 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid?
4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxycarbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61171961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).