3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid

C15H18F3NO2 — CID 64529122

IUPAC3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C15H18F3NO2/c1-14(10-13(20)21,19-7-2-3-8-19)11-5-4-6-12(9-11)15(16,17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)
InChIKeyLPRUNNWSFFDENU-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.49
Rot. Bonds4

About 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid

3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 64529122) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID64529122
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C15H18F3NO2/c1-14(10-13(20)21,19-7-2-3-8-19)11-5-4-6-12(9-11)15(16,17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)
InChIKeyLPRUNNWSFFDENU-UHFFFAOYSA-N
XLogP3.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-3-(3-bromophenyl)butanoic acid
CID 64527330
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 66096075
3-(2,4-difluorophenyl)-3-piperidin-1-ylbutanoic acid
CID 64527221
3-(4-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64526180
3-(3-fluorophenyl)-3-pyrrolidin-1-ylpentanoic acid
CID 114873020
3-(azepan-1-yl)-3-(2,5-dichlorophenyl)butanoic acid
CID 64527529
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
N-(2-methyl-2-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546273
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid (CID 64529122) is 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid is CC(CC(=O)O)(c1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is LPRUNNWSFFDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(10-13(20)21,19-7-2-3-8-19)11-5-4-6-12(9-11)15(16,17)18/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21).
What are the key properties of 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 301.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 64529122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).