[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol

C8H10F2INO — CID 163706438

IUPAC[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol
SMILESCC1=CN[C@H](CO)C=C1C(F)(F)I
InChIInChI=1S/C8H10F2INO/c1-5-3-12-6(4-13)2-7(5)8(9,10)11/h2-3,6,12-13H,4H2,1H3/t6-/m0/s1
InChIKeyKFLPEVGGDNVXJH-LURJTMIESA-N
MW301.07 g/mol
LogP1.81
Rot. Bonds2

About [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol

[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol (PubChem CID 163706438) has the molecular formula C8H10F2INO and a molecular weight of 301.07 g/mol. Its IUPAC name is [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol
PubChem CID163706438
Molecular FormulaC8H10F2INO
Molecular Weight301.07 g/mol
Exact Mass300.98
IUPAC Name[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol
SMILESCC1=CN[C@H](CO)C=C1C(F)(F)I
InChIInChI=1S/C8H10F2INO/c1-5-3-12-6(4-13)2-7(5)8(9,10)11/h2-3,6,12-13H,4H2,1H3/t6-/m0/s1
InChIKeyKFLPEVGGDNVXJH-LURJTMIESA-N
XLogP1.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol?
The IUPAC name of [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol (CID 163706438) is [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol.
What is the SMILES notation for [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol?
The canonical SMILES for [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol is CC1=CN[C@H](CO)C=C1C(F)(F)I.
What is the InChIKey of [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol?
The InChIKey is KFLPEVGGDNVXJH-LURJTMIESA-N. The full InChI is InChI=1S/C8H10F2INO/c1-5-3-12-6(4-13)2-7(5)8(9,10)11/h2-3,6,12-13H,4H2,1H3/t6-/m0/s1.
What are the key properties of [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol?
[(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol has a molecular weight of 301.07 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[difluoro(iodo)methyl]-5-methyl-1,2-dihydropyridin-2-yl]methanol is sourced from PubChem (CID 163706438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).