13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid

C24H34F3NO6 — CID 18795646

IUPAC13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1OCCCC(=O)O
InChIInChI=1S/C24H34F3NO6/c25-24(26,27)18-14-15-19(20(17-18)34-16-10-13-23(32)33)28-21(29)11-8-6-4-2-1-3-5-7-9-12-22(30)31/h14-15,17H,1-13,16H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyISWFRRWXKCEWMA-UHFFFAOYSA-N
MW489.53 g/mol
LogP6.26
Rot. Bonds18

About 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid

13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid (PubChem CID 18795646) has the molecular formula C24H34F3NO6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid.

Molecular Properties

Compound Name13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid
PubChem CID18795646
Molecular FormulaC24H34F3NO6
Molecular Weight489.53 g/mol
Exact Mass489.23
IUPAC Name13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid
SMILESO=C(O)CCCCCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1OCCCC(=O)O
InChIInChI=1S/C24H34F3NO6/c25-24(26,27)18-14-15-19(20(17-18)34-16-10-13-23(32)33)28-21(29)11-8-6-4-2-1-3-5-7-9-12-22(30)31/h14-15,17H,1-13,16H2,(H,28,29)(H,30,31)(H,32,33)
InChIKeyISWFRRWXKCEWMA-UHFFFAOYSA-N
XLogP6.26
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid?
The IUPAC name of 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid (CID 18795646) is 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid.
What is the SMILES notation for 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid?
The canonical SMILES for 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid is O=C(O)CCCCCCCCCCCC(=O)Nc1ccc(C(F)(F)F)cc1OCCCC(=O)O.
What is the InChIKey of 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid?
The InChIKey is ISWFRRWXKCEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO6/c25-24(26,27)18-14-15-19(20(17-18)34-16-10-13-23(32)33)28-21(29)11-8-6-4-2-1-3-5-7-9-12-22(30)31/h14-15,17H,1-13,16H2,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid?
13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid has a molecular weight of 489.53 g/mol, XLogP of 6.26, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(3-carboxypropoxy)-4-(trifluoromethyl)anilino]-13-oxotridecanoic acid is sourced from PubChem (CID 18795646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).