3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea

C14H27F2N3O — CID 56787677

IUPAC3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C14H27F2N3O/c1-4-11(2)9-18(3)14(20)17-12-5-7-19(8-6-12)10-13(15)16/h11-13H,4-10H2,1-3H3,(H,17,20)
InChIKeyFMOWKTYUDKDCMY-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.40
Rot. Bonds6

About 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea

3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea (PubChem CID 56787677) has the molecular formula C14H27F2N3O and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea
PubChem CID56787677
Molecular FormulaC14H27F2N3O
Molecular Weight291.39 g/mol
Exact Mass291.21
IUPAC Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea
SMILESCCC(C)CN(C)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C14H27F2N3O/c1-4-11(2)9-18(3)14(20)17-12-5-7-19(8-6-12)10-13(15)16/h11-13H,4-10H2,1-3H3,(H,17,20)
InChIKeyFMOWKTYUDKDCMY-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea?
The IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea (CID 56787677) is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea is CCC(C)CN(C)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea?
The InChIKey is FMOWKTYUDKDCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2N3O/c1-4-11(2)9-18(3)14(20)17-12-5-7-19(8-6-12)10-13(15)16/h11-13H,4-10H2,1-3H3,(H,17,20).
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea?
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea is sourced from PubChem (CID 56787677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).