1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H17ClF3NO3 — CID 119908608

IUPAC1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3.ClH/c15-14(16,17)9-21-11-5-3-10(4-6-11)8-18-7-1-2-12(18)13(19)20;/h3-6,12H,1-2,7-9H2,(H,19,20);1H
InChIKeyDGVTUNIPJQSWTO-UHFFFAOYSA-N
MW339.74 g/mol
LogP3.10
Rot. Bonds5

About 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908608) has the molecular formula C14H17ClF3NO3 and a molecular weight of 339.74 g/mol. Its IUPAC name is 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908608
Molecular FormulaC14H17ClF3NO3
Molecular Weight339.74 g/mol
Exact Mass339.08
IUPAC Name1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO3.ClH/c15-14(16,17)9-21-11-5-3-10(4-6-11)8-18-7-1-2-12(18)13(19)20;/h3-6,12H,1-2,7-9H2,(H,19,20);1H
InChIKeyDGVTUNIPJQSWTO-UHFFFAOYSA-N
XLogP3.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038828
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
(2R)-1-[[4-(3,5-difluorophenoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038234
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
4-[[(1S,4S)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 46899049
2-[(4S)-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]azepan-4-yl]acetic acid
CID 129488958
(2S)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 67172686
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908608) is 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1Cc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is DGVTUNIPJQSWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3.ClH/c15-14(16,17)9-21-11-5-3-10(4-6-11)8-18-7-1-2-12(18)13(19)20;/h3-6,12H,1-2,7-9H2,(H,19,20);1H.
What are the key properties of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 339.74 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).