1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

C20H19BrF3NO2 — CID 3366265

IUPAC1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19BrF3NO2/c21-17-8-2-5-14(11-17)18(25-9-3-6-15(12-25)19(26)27)13-4-1-7-16(10-13)20(22,23)24/h1-2,4-5,7-8,10-11,15,18H,3,6,9,12H2,(H,26,27)
InChIKeyCGIDSEYVRWRMRD-UHFFFAOYSA-N
MW442.28 g/mol
LogP5.35
Rot. Bonds4

About 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 3366265) has the molecular formula C20H19BrF3NO2 and a molecular weight of 442.28 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID3366265
Molecular FormulaC20H19BrF3NO2
Molecular Weight442.28 g/mol
Exact Mass441.06
IUPAC Name1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H19BrF3NO2/c21-17-8-2-5-14(11-17)18(25-9-3-6-15(12-25)19(26)27)13-4-1-7-16(10-13)20(22,23)24/h1-2,4-5,7-8,10-11,15,18H,3,6,9,12H2,(H,26,27)
InChIKeyCGIDSEYVRWRMRD-UHFFFAOYSA-N
XLogP5.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[naphthalen-1-yl-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4288267
1-[(2,4-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4640848
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4595412
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[1-(3-bromophenyl)pentyl]piperidine-3-carboxylic acid
CID 3359274
1-[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4006339

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 3366265) is 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(Br)c2)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is CGIDSEYVRWRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO2/c21-17-8-2-5-14(11-17)18(25-9-3-6-15(12-25)19(26)27)13-4-1-7-16(10-13)20(22,23)24/h1-2,4-5,7-8,10-11,15,18H,3,6,9,12H2,(H,26,27).
What are the key properties of 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 442.28 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).