1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H15F4NO2 — CID 65060567

IUPAC1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cccc(F)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F4NO2/c1-9(10-3-2-4-11(15)7-10)19-6-5-13(8-19,12(20)21)14(16,17)18/h2-4,7,9H,5-6,8H2,1H3,(H,20,21)
InChIKeyPTMBPWVSBOFGKN-UHFFFAOYSA-N
MW305.27 g/mol
LogP3.23
Rot. Bonds3

About 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65060567) has the molecular formula C14H15F4NO2 and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65060567
Molecular FormulaC14H15F4NO2
Molecular Weight305.27 g/mol
Exact Mass305.10
IUPAC Name1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cccc(F)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F4NO2/c1-9(10-3-2-4-11(15)7-10)19-6-5-13(8-19,12(20)21)14(16,17)18/h2-4,7,9H,5-6,8H2,1H3,(H,20,21)
InChIKeyPTMBPWVSBOFGKN-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 129468398
1-[1-(2-hydroxyphenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060864
1-[1-(furan-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060663
2-[1-[1-(3-fluorophenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102660090
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
1-[1-(3-fluorophenyl)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984631
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65053931
2-ethyl-1-[1-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 83080388
1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046198
1-[1-(furan-2-yl)propan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65060718
1-[1-(3-bromophenyl)ethyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 65064418

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65060567) is 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1cccc(F)c1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PTMBPWVSBOFGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO2/c1-9(10-3-2-4-11(15)7-10)19-6-5-13(8-19,12(20)21)14(16,17)18/h2-4,7,9H,5-6,8H2,1H3,(H,20,21).
What are the key properties of 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65060567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).