2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine

C11H15F2N3 — CID 164628608

IUPAC2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine
SMILESC[C@H]1CN(Cc2ncccn2)CCC1(F)F
InChIInChI=1S/C11H15F2N3/c1-9-7-16(6-3-11(9,12)13)8-10-14-4-2-5-15-10/h2,4-5,9H,3,6-8H2,1H3/t9-/m0/s1
InChIKeyADGHSTRFBAMOCW-VIFPVBQESA-N
MW227.26 g/mol
LogP1.95
Rot. Bonds2

About 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine

2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine (PubChem CID 164628608) has the molecular formula C11H15F2N3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine
PubChem CID164628608
Molecular FormulaC11H15F2N3
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine
SMILESC[C@H]1CN(Cc2ncccn2)CCC1(F)F
InChIInChI=1S/C11H15F2N3/c1-9-7-16(6-3-11(9,12)13)8-10-14-4-2-5-15-10/h2,4-5,9H,3,6-8H2,1H3/t9-/m0/s1
InChIKeyADGHSTRFBAMOCW-VIFPVBQESA-N
XLogP1.95
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine (CID 164628608) is 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine is C[C@H]1CN(Cc2ncccn2)CCC1(F)F.
What is the InChIKey of 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine?
The InChIKey is ADGHSTRFBAMOCW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15F2N3/c1-9-7-16(6-3-11(9,12)13)8-10-14-4-2-5-15-10/h2,4-5,9H,3,6-8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine?
2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine has a molecular weight of 227.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 164628608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).