1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F5NO2 — CID 105404636

IUPAC1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H12F5NO2/c14-9-3-8(4-10(15)5-9)6-19-2-1-12(7-19,11(20)21)13(16,17)18/h3-5H,1-2,6-7H2,(H,20,21)
InChIKeyLPBQBVAVDNYQRH-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.80
Rot. Bonds3

About 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 105404636) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID105404636
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H12F5NO2/c14-9-3-8(4-10(15)5-9)6-19-2-1-12(7-19,11(20)21)13(16,17)18/h3-5H,1-2,6-7H2,(H,20,21)
InChIKeyLPBQBVAVDNYQRH-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227073
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-[(2-bromo-5-fluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708560
1-(1,2-oxazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709463
1-[(3-bromo-4-chlorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 83233578
1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708729
1-[(1-propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
1-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227256
1-[(5-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709452
1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154868871

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 105404636) is 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LPBQBVAVDNYQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2/c14-9-3-8(4-10(15)5-9)6-19-2-1-12(7-19,11(20)21)13(16,17)18/h3-5H,1-2,6-7H2,(H,20,21).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 105404636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).