1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

C17H17BrFNO2S — CID 5177202

IUPAC1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1F
InChIInChI=1S/C17H17BrFNO2S/c18-15-9-8-14(23-15)16(11-5-1-2-6-12(11)19)20-10-4-3-7-13(20)17(21)22/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,21,22)
InChIKeyNKJOBYDPDNEKPB-UHFFFAOYSA-N
MW398.30 g/mol
LogP4.68
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5177202) has the molecular formula C17H17BrFNO2S and a molecular weight of 398.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5177202
Molecular FormulaC17H17BrFNO2S
Molecular Weight398.30 g/mol
Exact Mass397.01
IUPAC Name1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1F
InChIInChI=1S/C17H17BrFNO2S/c18-15-9-8-14(23-15)16(11-5-1-2-6-12(11)19)20-10-4-3-7-13(20)17(21)22/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,21,22)
InChIKeyNKJOBYDPDNEKPB-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032833
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(2-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 5107059
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[1-(2-fluorophenyl)propyl]azepane-2-carboxylic acid
CID 115997267
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3912326

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 5177202) is 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(Br)s1)c1ccccc1F.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is NKJOBYDPDNEKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO2S/c18-15-9-8-14(23-15)16(11-5-1-2-6-12(11)19)20-10-4-3-7-13(20)17(21)22/h1-2,5-6,8-9,13,16H,3-4,7,10H2,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5177202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).