1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid

C16H21F2NO2 — CID 115529624

IUPAC1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c1-2-16(15(20)21)6-8-19(9-7-16)11-12-4-3-5-13(10-12)14(17)18/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21)
InChIKeyZFWCUDNVNDKHDI-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.70
Rot. Bonds5

About 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid

1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 115529624) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID115529624
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)CC1
InChIInChI=1S/C16H21F2NO2/c1-2-16(15(20)21)6-8-19(9-7-16)11-12-4-3-5-13(10-12)14(17)18/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21)
InChIKeyZFWCUDNVNDKHDI-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]-3-ethylpiperidine-3-carboxylic acid
CID 115529620
3-amino-1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321157
(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164636493
1-[(4-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126776
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 115529626
1-[1-(3-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 65066590
1-[(2-chloro-6-hydroxyphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114322212
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
1-[(2-carbamoylphenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126554
2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
CID 117046322
4-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 63126703

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid (CID 115529624) is 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2cccc(C(F)F)c2)CC1.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is ZFWCUDNVNDKHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-16(15(20)21)6-8-19(9-7-16)11-12-4-3-5-13(10-12)14(17)18/h3-5,10,14H,2,6-9,11H2,1H3,(H,20,21).
What are the key properties of 1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-carboxylic acid?
1-[[3-(difluoromethyl)phenyl]methyl]-4-ethylpiperidine-4-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]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 115529624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).