2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid

C15H19F3N2O3 — CID 118695187

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
SMILESCN(C)CC1CCCN1c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-19(2)9-10-4-3-7-20(10)13-6-5-11(23-15(16,17)18)8-12(13)14(21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22)
InChIKeyLNISCQUSXHWBGJ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid (PubChem CID 118695187) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
PubChem CID118695187
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
SMILESCN(C)CC1CCCN1c1ccc(OC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H19F3N2O3/c1-19(2)9-10-4-3-7-20(10)13-6-5-11(23-15(16,17)18)8-12(13)14(21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22)
InChIKeyLNISCQUSXHWBGJ-UHFFFAOYSA-N
XLogP2.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid (CID 118695187) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid is CN(C)CC1CCCN1c1ccc(OC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is LNISCQUSXHWBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-19(2)9-10-4-3-7-20(10)13-6-5-11(23-15(16,17)18)8-12(13)14(21)22/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 118695187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).