trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide

C11H16BF3N3O- — CID 169307345

IUPACtrifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide
SMILESCOc1ncc(CN2CCC([B-](F)(F)F)CC2)cn1
InChIInChI=1S/C11H16BF3N3O/c1-19-11-16-6-9(7-17-11)8-18-4-2-10(3-5-18)12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1
InChIKeyWPFHUPCTYBNWNV-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.30
Rot. Bonds4

About trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide

trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide (PubChem CID 169307345) has the molecular formula C11H16BF3N3O- and a molecular weight of 274.07 g/mol. Its IUPAC name is trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide
PubChem CID169307345
Molecular FormulaC11H16BF3N3O-
Molecular Weight274.07 g/mol
Exact Mass274.13
IUPAC Nametrifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide
SMILESCOc1ncc(CN2CCC([B-](F)(F)F)CC2)cn1
InChIInChI=1S/C11H16BF3N3O/c1-19-11-16-6-9(7-17-11)8-18-4-2-10(3-5-18)12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1
InChIKeyWPFHUPCTYBNWNV-UHFFFAOYSA-N
XLogP2.30
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215
2-methoxy-5-[[4-(pyridin-4-ylmethyl)piperidin-1-yl]methyl]pyrimidine
CID 110102779
2-methoxy-5-[(2-methylpyrrolidin-1-yl)methyl]pyrimidine
CID 169307356
2-methoxy-5-[(3-methoxy-3-methylazetidin-1-yl)methyl]pyrimidine
CID 169307476
3-fluoro-N-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 175659254
2-methoxy-5-[[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]methyl]pyrimidine
CID 131893140
1-[1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-2-yl]cyclopropan-1-ol
CID 138384814
1-[(2-methoxypyrimidin-5-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 131901461
(1S,5R)-7-[(2-methoxypyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914255
4-[[1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]quinoline
CID 110098889
4-[[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]quinoline
CID 125012653
2-methoxy-5-[[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyrimidine
CID 95846027

Frequently Asked Questions

What is the IUPAC name of trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide?
The IUPAC name of trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide (CID 169307345) is trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide.
What is the SMILES notation for trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide?
The canonical SMILES for trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide is COc1ncc(CN2CCC([B-](F)(F)F)CC2)cn1.
What is the InChIKey of trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide?
The InChIKey is WPFHUPCTYBNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O/c1-19-11-16-6-9(7-17-11)8-18-4-2-10(3-5-18)12(13,14)15/h6-7,10H,2-5,8H2,1H3/q-1.
What are the key properties of trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide?
trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide has a molecular weight of 274.07 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]boranuide is sourced from PubChem (CID 169307345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).