5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C12H13F2NO2 — CID 117354565

IUPAC5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(C(F)F)cc2)C1
InChIInChI=1S/C12H13F2NO2/c13-11(14)8-3-1-7(2-4-8)10-5-9(6-15-10)12(16)17/h1-4,9-11,15H,5-6H2,(H,16,17)
InChIKeyPMLVBSXJBPDCAJ-UHFFFAOYSA-N
MW241.24 g/mol
LogP2.36
Rot. Bonds3

About 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117354565) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID117354565
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2ccc(C(F)F)cc2)C1
InChIInChI=1S/C12H13F2NO2/c13-11(14)8-3-1-7(2-4-8)10-5-9(6-15-10)12(16)17/h1-4,9-11,15H,5-6H2,(H,16,17)
InChIKeyPMLVBSXJBPDCAJ-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
CID 117395835
5-(4-cyclobutylphenyl)pyrrolidine-3-carboxylic acid
CID 117365462
5-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116960
5-[4-(1-methylazetidin-3-yl)phenyl]pyrrolidine-3-carboxylic acid
CID 117405334
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117416959
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(4-imidazol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117396339
5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
CID 117390730

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 117354565) is 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2ccc(C(F)F)cc2)C1.
What is the InChIKey of 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PMLVBSXJBPDCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-11(14)8-3-1-7(2-4-8)10-5-9(6-15-10)12(16)17/h1-4,9-11,15H,5-6H2,(H,16,17).
What are the key properties of 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117354565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).