4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

C9H12F3NO4 — CID 167728372

IUPAC4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)6(15)13-8(7(16)17)3-1-5(14)2-4-8/h5,14H,1-4H2,(H,13,15)(H,16,17)
InChIKeyFPGIMQRWRUSDBY-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.42
Rot. Bonds2

About 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 167728372) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID167728372
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(O)CC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)6(15)13-8(7(16)17)3-1-5(14)2-4-8/h5,14H,1-4H2,(H,13,15)(H,16,17)
InChIKeyFPGIMQRWRUSDBY-UHFFFAOYSA-N
XLogP0.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (CID 167728372) is 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC(O)CC1)C(F)(F)F.
What is the InChIKey of 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is FPGIMQRWRUSDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)6(15)13-8(7(16)17)3-1-5(14)2-4-8/h5,14H,1-4H2,(H,13,15)(H,16,17).
What are the key properties of 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167728372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).