1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C11H18F3NO3 — CID 64756302

IUPAC1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-18-7-6-15-10(9(16)17)4-2-8(3-5-10)11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyMQFWRTFQSBJSKH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.80
Rot. Bonds5

About 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756302) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756302
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOCCNC1(C(=O)O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO3/c1-18-7-6-15-10(9(16)17)4-2-8(3-5-10)11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17)
InChIKeyMQFWRTFQSBJSKH-UHFFFAOYSA-N
XLogP1.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756302) is 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is COCCNC1(C(=O)O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MQFWRTFQSBJSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-18-7-6-15-10(9(16)17)4-2-8(3-5-10)11(12,13)14/h8,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).