6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid

C13H14F3NO4 — CID 43529543

IUPAC6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)21-10-6-2-1-5-9(10)17-11(18)7-3-4-8-12(19)20/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyJXBUWBSOMSGVCM-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.17
Rot. Bonds7

About 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid

6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid (PubChem CID 43529543) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
PubChem CID43529543
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid
SMILESO=C(O)CCCCC(=O)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)21-10-6-2-1-5-9(10)17-11(18)7-3-4-8-12(19)20/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyJXBUWBSOMSGVCM-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.17
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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Related Compounds

N-(2-aminophenyl)-N'-[2-(trifluoromethoxy)phenyl]heptanediamide
CID 45256999
3-bromo-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 112683678
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
3-(ethylamino)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 62832471
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(trifluoromethoxy)phenyl]butanamide
CID 16572198
5-oxo-5-[2-(2-phenoxyethoxy)anilino]pentanoic acid
CID 17130914
2-(2-aminoethoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 79463675
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid?
The IUPAC name of 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid (CID 43529543) is 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid.
What is the SMILES notation for 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid?
The canonical SMILES for 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid is O=C(O)CCCCC(=O)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid?
The InChIKey is JXBUWBSOMSGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)21-10-6-2-1-5-9(10)17-11(18)7-3-4-8-12(19)20/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid?
6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid has a molecular weight of 305.25 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-[2-(trifluoromethoxy)anilino]hexanoic acid is sourced from PubChem (CID 43529543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).