1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C21H19F6NO2 — CID 3912326

IUPAC1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F6NO2/c22-20(23,24)15-9-3-1-7-13(15)18(28-12-6-5-11-17(28)19(29)30)14-8-2-4-10-16(14)21(25,26)27/h1-4,7-10,17-18H,5-6,11-12H2,(H,29,30)
InChIKeyASKCGLAXWDKSNM-UHFFFAOYSA-N
MW431.38 g/mol
LogP5.75
Rot. Bonds4

About 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 3912326) has the molecular formula C21H19F6NO2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID3912326
Molecular FormulaC21H19F6NO2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F6NO2/c22-20(23,24)15-9-3-1-7-13(15)18(28-12-6-5-11-17(28)19(29)30)14-8-2-4-10-16(14)21(25,26)27/h1-4,7-10,17-18H,5-6,11-12H2,(H,29,30)
InChIKeyASKCGLAXWDKSNM-UHFFFAOYSA-N
XLogP5.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.38
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4281079
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5212378
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[2-pyridin-2-yl-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-2-carboxylic acid
CID 4269127
1-[(2-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3990053
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858

Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 3912326) is 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ASKCGLAXWDKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO2/c22-20(23,24)15-9-3-1-7-13(15)18(28-12-6-5-11-17(28)19(29)30)14-8-2-4-10-16(14)21(25,26)27/h1-4,7-10,17-18H,5-6,11-12H2,(H,29,30).
What are the key properties of 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 431.38 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3912326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).