3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid

C18H29F4NO4 — CID 159942323

IUPAC3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid
SMILESCN1CC(F)(F)CCC1CCC(=O)O.O=C(O)CCC1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2.C9H14F2O2/c1-12-6-9(10,11)5-4-7(12)2-3-8(13)14;10-9(11)5-3-7(4-6-9)1-2-8(12)13/h7H,2-6H2,1H3,(H,13,14);7H,1-6H2,(H,12,13)
InChIKeyOBAQSEVMHQFCFR-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.26
Rot. Bonds6

About 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid

3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid (PubChem CID 159942323) has the molecular formula C18H29F4NO4 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid
PubChem CID159942323
Molecular FormulaC18H29F4NO4
Molecular Weight399.43 g/mol
Exact Mass399.20
IUPAC Name3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid
SMILESCN1CC(F)(F)CCC1CCC(=O)O.O=C(O)CCC1CCC(F)(F)CC1
InChIInChI=1S/C9H15F2NO2.C9H14F2O2/c1-12-6-9(10,11)5-4-7(12)2-3-8(13)14;10-9(11)5-3-7(4-6-9)1-2-8(12)13/h7H,2-6H2,1H3,(H,13,14);7H,1-6H2,(H,12,13)
InChIKeyOBAQSEVMHQFCFR-UHFFFAOYSA-N
XLogP4.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid?
The IUPAC name of 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid (CID 159942323) is 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid is CN1CC(F)(F)CCC1CCC(=O)O.O=C(O)CCC1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid?
The InChIKey is OBAQSEVMHQFCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2.C9H14F2O2/c1-12-6-9(10,11)5-4-7(12)2-3-8(13)14;10-9(11)5-3-7(4-6-9)1-2-8(12)13/h7H,2-6H2,1H3,(H,13,14);7H,1-6H2,(H,12,13).
What are the key properties of 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid?
3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid has a molecular weight of 399.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)propanoic acid;3-(5,5-difluoro-1-methylpiperidin-2-yl)propanoic acid is sourced from PubChem (CID 159942323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).