[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium

C12H18F2NO2+ — CID 142270711

IUPAC[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium
SMILESCOC(O)C(CC[NH3+])c1c(F)ccc(C)c1F
InChIInChI=1S/C12H17F2NO2/c1-7-3-4-9(13)10(11(7)14)8(5-6-15)12(16)17-2/h3-4,8,12,16H,5-6,15H2,1-2H3/p+1
InChIKeyUOZAMSZQRNKAQL-UHFFFAOYSA-O
MW246.28 g/mol
LogP0.95
Rot. Bonds5

About [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium

[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium (PubChem CID 142270711) has the molecular formula C12H18F2NO2+ and a molecular weight of 246.28 g/mol. Its IUPAC name is [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium.

Molecular Properties

Compound Name[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium
PubChem CID142270711
Molecular FormulaC12H18F2NO2+
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium
SMILESCOC(O)C(CC[NH3+])c1c(F)ccc(C)c1F
InChIInChI=1S/C12H17F2NO2/c1-7-3-4-9(13)10(11(7)14)8(5-6-15)12(16)17-2/h3-4,8,12,16H,5-6,15H2,1-2H3/p+1
InChIKeyUOZAMSZQRNKAQL-UHFFFAOYSA-O
XLogP0.95
TPSA57.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-(2,4-difluorophenyl)propan-1-ol hydrochloride
CID 146082507
3-Amino-2-(4-fluorophenyl)propan-1-ol
CID 75251630
4,4-Diethoxy-2-(4-fluorophenyl)butan-1-amine
CID 14127563
4,4-Diethoxy-2-(2-fluorophenyl)butan-1-amine
CID 14127564
4-Amino-3-(3,4-difluorophenyl)-1-butanol
CID 22452637
(2R)-3-amino-2-(4-fluorophenyl)propan-1-ol
CID 46911818
1-Amino-2-[3-(trifluoromethyl)phenyl]ethanol
CID 54299198
3-(Aminomethyl)-4-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 54532979
3-(Aminomethyl)-4-(3,4-difluorophenyl)butan-1-ol
CID 57278101
3-Amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66611469
2-Amino-5-(3,5-difluorophenyl)heptan-1-ol
CID 67178596
(S)-2-amino-5-(3,5-difluoro-phenyl)-heptan-1-ol
CID 67228627

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium?
The IUPAC name of [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium (CID 142270711) is [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium.
What is the SMILES notation for [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium?
The canonical SMILES for [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium is COC(O)C(CC[NH3+])c1c(F)ccc(C)c1F.
What is the InChIKey of [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium?
The InChIKey is UOZAMSZQRNKAQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F2NO2/c1-7-3-4-9(13)10(11(7)14)8(5-6-15)12(16)17-2/h3-4,8,12,16H,5-6,15H2,1-2H3/p+1.
What are the key properties of [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium?
[3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium has a molecular weight of 246.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-difluoro-3-methylphenyl)-4-hydroxy-4-methoxybutyl]azanium is sourced from PubChem (CID 142270711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).