5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid

C13H16F3NO3 — CID 81077709

IUPAC5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
SMILESCOCCCC(Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-20-8-2-3-11(12(18)19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)
InChIKeyOKPMZYYEKORPAP-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.00
Rot. Bonds7

About 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid

5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 81077709) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
PubChem CID81077709
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid
SMILESCOCCCC(Nc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C13H16F3NO3/c1-20-8-2-3-11(12(18)19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)
InChIKeyOKPMZYYEKORPAP-UHFFFAOYSA-N
XLogP3.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.00
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

5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-(pyrimidin-4-ylamino)pentanoic acid
CID 81077805
5-methoxy-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 81085643
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
2-[4-(trifluoromethyl)anilino]butanamide
CID 55130262
3-methoxy-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 81086028
2-(2-carbamoyl-3-fluoroanilino)-5-methoxypentanoic acid
CID 81078963
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
2-[3-chloro-5-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 103268224
3-methoxy-2-(4-phenylanilino)propanoic acid
CID 103230384

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid (CID 81077709) is 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid is COCCCC(Nc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is OKPMZYYEKORPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-20-8-2-3-11(12(18)19)17-10-6-4-9(5-7-10)13(14,15)16/h4-7,11,17H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid?
5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 291.27 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[4-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 81077709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).