1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid

C16H21F2NO2 — CID 115529620

IUPAC1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C16H21F2NO2/c1-2-16(15(20)21)7-4-8-19(11-16)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyGEQRKVHJXKJECJ-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.70
Rot. Bonds5

About 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid

1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 115529620) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID115529620
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C16H21F2NO2/c1-2-16(15(20)21)7-4-8-19(11-16)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyGEQRKVHJXKJECJ-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
CID 115529624
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137125
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
3,3-difluoro-1-[(3-propan-2-ylphenyl)methyl]piperidine
CID 162545804
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
3-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 64773302
(3R)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-3-ethylpiperidine-3-carboxylic acid
CID 97123703
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164636493
1-[(2-carbamoylphenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137008

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid (CID 115529620) is 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2cccc(C(F)F)c2)C1.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is GEQRKVHJXKJECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-16(15(20)21)7-4-8-19(11-16)10-12-5-3-6-13(9-12)14(17)18/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid?
1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)phenyl]methyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 115529620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).