1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

C15H19BrFNO2 — CID 63137125

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H19BrFNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-4-5-13(17)12(16)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyNHETTYIYALNLTC-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.66
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63137125) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID63137125
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H19BrFNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-4-5-13(17)12(16)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20)
InChIKeyNHETTYIYALNLTC-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-chlorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 66155501
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 115529620
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
(3R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 97123703
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
2-[4-[(3-bromo-4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824857

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid (CID 63137125) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is NHETTYIYALNLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-2-15(14(19)20)6-3-7-18(10-15)9-11-4-5-13(17)12(16)8-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).