4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

C10H14F3NO3 — CID 60809511

IUPAC4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)5-8(15)14-7-3-1-6(2-4-7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyVXYKHKLEJSLQAW-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.70
Rot. Bonds3

About 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid

4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (PubChem CID 60809511) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
PubChem CID60809511
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(CC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C10H14F3NO3/c11-10(12,13)5-8(15)14-7-3-1-6(2-4-7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyVXYKHKLEJSLQAW-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
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-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid (CID 60809511) is 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is O=C(CC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is VXYKHKLEJSLQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c11-10(12,13)5-8(15)14-7-3-1-6(2-4-7)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid?
4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).