(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride

C11H12ClF2N3O — CID 142475962

IUPAC(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
SMILESCC1(C(=O)Cl)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C11H12ClF2N3O/c1-11(9(12)18)2-3-17(6-8(11)14)10-15-4-7(13)5-16-10/h4-5,8H,2-3,6H2,1H3/t8-,11?/m1/s1
InChIKeyALXCKBSJMUMCIA-RZZZFEHKSA-N
MW275.69 g/mol
LogP1.94
Rot. Bonds2

About (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride

(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride (PubChem CID 142475962) has the molecular formula C11H12ClF2N3O and a molecular weight of 275.69 g/mol. Its IUPAC name is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride.

Molecular Properties

Compound Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
PubChem CID142475962
Molecular FormulaC11H12ClF2N3O
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride
SMILESCC1(C(=O)Cl)CCN(c2ncc(F)cn2)C[C@H]1F
InChIInChI=1S/C11H12ClF2N3O/c1-11(9(12)18)2-3-17(6-8(11)14)10-15-4-7(13)5-16-10/h4-5,8H,2-3,6H2,1H3/t8-,11?/m1/s1
InChIKeyALXCKBSJMUMCIA-RZZZFEHKSA-N
XLogP1.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbaldehyde
CID 175031554
2-(3-chloropyrrolidin-1-yl)-5-fluoropyrimidine
CID 104606673
3,3-difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382224
1-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]ethanone
CID 104606096
3-fluoro-1-(5-fluoropyrimidin-2-yl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 126856917
ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
2-[1-(5-fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824
1-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 103990084
N-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-2,2-dimethylpropanamide
CID 163357522
[(2R)-4-(5-fluoropyrimidin-2-yl)piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 95721720
N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanesulfonamide
CID 154582481

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride?
The IUPAC name of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride (CID 142475962) is (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride.
What is the SMILES notation for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride?
The canonical SMILES for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride is CC1(C(=O)Cl)CCN(c2ncc(F)cn2)C[C@H]1F.
What is the InChIKey of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride?
The InChIKey is ALXCKBSJMUMCIA-RZZZFEHKSA-N. The full InChI is InChI=1S/C11H12ClF2N3O/c1-11(9(12)18)2-3-17(6-8(11)14)10-15-4-7(13)5-16-10/h4-5,8H,2-3,6H2,1H3/t8-,11?/m1/s1.
What are the key properties of (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride?
(3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride has a molecular weight of 275.69 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 142475962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).