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

C9H10F5NO3 — CID 155734131

IUPAC4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C9H10F5NO3/c10-8(11)3-1-7(2-4-8,6(17)18)15-5(16)9(12,13)14/h1-4H2,(H,15,16)(H,17,18)
InChIKeyQXTADOIFAQXZGT-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.70
Rot. Bonds2

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

4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 155734131) has the molecular formula C9H10F5NO3 and a molecular weight of 275.17 g/mol. Its IUPAC name is 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID155734131
Molecular FormulaC9H10F5NO3
Molecular Weight275.17 g/mol
Exact Mass275.06
IUPAC Name4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC(F)(F)CC1)C(F)(F)F
InChIInChI=1S/C9H10F5NO3/c10-8(11)3-1-7(2-4-8,6(17)18)15-5(16)9(12,13)14/h1-4H2,(H,15,16)(H,17,18)
InChIKeyQXTADOIFAQXZGT-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (CID 155734131) is 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC(F)(F)CC1)C(F)(F)F.
What is the InChIKey of 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is QXTADOIFAQXZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5NO3/c10-8(11)3-1-7(2-4-8,6(17)18)15-5(16)9(12,13)14/h1-4H2,(H,15,16)(H,17,18).
What are the key properties of 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 275.17 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155734131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).