3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde

C11H13F2N3O — CID 175031554

IUPAC3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde
SMILESCC1(C=O)CCN(c2ncc(F)cn2)CC1F
InChIInChI=1S/C11H13F2N3O/c1-11(7-17)2-3-16(6-9(11)13)10-14-4-8(12)5-15-10/h4-5,7,9H,2-3,6H2,1H3
InChIKeyBEJYYTHEVVLDMB-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.37
Rot. Bonds2

About 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde

3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde (PubChem CID 175031554) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde.

Molecular Properties

Compound Name3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde
PubChem CID175031554
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde
SMILESCC1(C=O)CCN(c2ncc(F)cn2)CC1F
InChIInChI=1S/C11H13F2N3O/c1-11(7-17)2-3-16(6-9(11)13)10-14-4-8(12)5-15-10/h4-5,7,9H,2-3,6H2,1H3
InChIKeyBEJYYTHEVVLDMB-UHFFFAOYSA-N
XLogP1.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
CID 142475962
(1S,5R)-3-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
CID 144983979
3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382224
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
2-[(3R)-4-(5-fluoropyrimidin-2-yl)-3-methylpiperazin-1-yl]-5-iodopyrimidine
CID 178161798
N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 154582481
2-[(2R)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]-5-iodopyrimidine
CID 178161769
5-fluoro-2-pyrrolidin-1-ylpyrimidine
CID 91819592
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 103990084
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanamine
CID 104606421
5-fluoro-2-(3-methoxypiperidin-1-yl)pyrimidine
CID 134532206

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde?
The IUPAC name of 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde (CID 175031554) is 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde.
What is the SMILES notation for 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde?
The canonical SMILES for 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde is CC1(C=O)CCN(c2ncc(F)cn2)CC1F.
What is the InChIKey of 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde?
The InChIKey is BEJYYTHEVVLDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-11(7-17)2-3-16(6-9(11)13)10-14-4-8(12)5-15-10/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde?
3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde has a molecular weight of 241.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde is sourced from PubChem (CID 175031554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).