1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12Cl2F3NO2 — CID 63710009

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2F3NO2/c14-9-2-1-8(10(15)5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21)
InChIKeyHSEYAICGTUHHJH-UHFFFAOYSA-N
MW342.14 g/mol
LogP3.83
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710009) has the molecular formula C13H12Cl2F3NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710009
Molecular FormulaC13H12Cl2F3NO2
Molecular Weight342.14 g/mol
Exact Mass341.02
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H12Cl2F3NO2/c14-9-2-1-8(10(15)5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21)
InChIKeyHSEYAICGTUHHJH-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 2739200
CID 2739200
CID 19691367
CID 19691367
CID 58374452
CID 58374452
CID 58374484
CID 58374484
CID 58374485
CID 58374485
CID 172295269
CID 172295269
CID 2739199
CID 2739199
CID 9146798
CID 9146798
CID 9146803
CID 9146803
CID 16641939
CID 16641939
CID 39360504
CID 39360504
CID 50928065
CID 50928065

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710009) is 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HSEYAICGTUHHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO2/c14-9-2-1-8(10(15)5-9)6-19-4-3-12(7-19,11(20)21)13(16,17)18/h1-2,5H,3-4,6-7H2,(H,20,21).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.14 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).