1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid

C14H21F2NO3 — CID 136556178

IUPAC1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)N2CCCC(C(=O)O)C2)CCC(F)(F)CC1
InChIInChI=1S/C14H21F2NO3/c1-13(4-6-14(15,16)7-5-13)12(20)17-8-2-3-10(9-17)11(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeySQBYOSSXTGAADA-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.53
Rot. Bonds2

About 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid

1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid (PubChem CID 136556178) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid
PubChem CID136556178
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)N2CCCC(C(=O)O)C2)CCC(F)(F)CC1
InChIInChI=1S/C14H21F2NO3/c1-13(4-6-14(15,16)7-5-13)12(20)17-8-2-3-10(9-17)11(18)19/h10H,2-9H2,1H3,(H,18,19)
InChIKeySQBYOSSXTGAADA-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid (CID 136556178) is 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid is CC1(C(=O)N2CCCC(C(=O)O)C2)CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid?
The InChIKey is SQBYOSSXTGAADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-13(4-6-14(15,16)7-5-13)12(20)17-8-2-3-10(9-17)11(18)19/h10H,2-9H2,1H3,(H,18,19).
What are the key properties of 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid?
1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1-methylcyclohexanecarbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 136556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).