1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

C19H18BrF2NO2 — CID 3366383

IUPAC1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H18BrF2NO2/c20-14-5-1-3-12(9-14)18(16-7-6-15(21)10-17(16)22)23-8-2-4-13(11-23)19(24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,24,25)
InChIKeyATHVIGFAFQLUIH-UHFFFAOYSA-N
MW410.26 g/mol
LogP4.61
Rot. Bonds4

About 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3366383) has the molecular formula C19H18BrF2NO2 and a molecular weight of 410.26 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3366383
Molecular FormulaC19H18BrF2NO2
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H18BrF2NO2/c20-14-5-1-3-12(9-14)18(16-7-6-15(21)10-17(16)22)23-8-2-4-13(11-23)19(24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,24,25)
InChIKeyATHVIGFAFQLUIH-UHFFFAOYSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid (CID 3366383) is 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2cccc(Br)c2)c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ATHVIGFAFQLUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2NO2/c20-14-5-1-3-12(9-14)18(16-7-6-15(21)10-17(16)22)23-8-2-4-13(11-23)19(24)25/h1,3,5-7,9-10,13,18H,2,4,8,11H2,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 410.26 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3366383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).