4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid

C14H18F3NO3 — CID 62709477

IUPAC4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
SMILESCCCCOCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-2-3-7-21-8-6-18-10-4-5-11(13(19)20)12(9-10)14(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyOPBFLZFZOKMFNM-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.63
Rot. Bonds8

About 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid

4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid (PubChem CID 62709477) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
PubChem CID62709477
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid
SMILESCCCCOCCNc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C14H18F3NO3/c1-2-3-7-21-8-6-18-10-4-5-11(13(19)20)12(9-10)14(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyOPBFLZFZOKMFNM-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.63
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 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid (CID 62709477) is 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid is CCCCOCCNc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid?
The InChIKey is OPBFLZFZOKMFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-2-3-7-21-8-6-18-10-4-5-11(13(19)20)12(9-10)14(15,16)17/h4-5,9,18H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid?
4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid has a molecular weight of 305.30 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylamino)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 62709477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).