[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium

C12H19FNO+ — CID 2182576

IUPAC[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyGWERFYAUHIWJAQ-SNVBAGLBSA-O
MW212.29 g/mol
LogP1.57
Rot. Bonds6

About [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium

[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium (PubChem CID 2182576) has the molecular formula C12H19FNO+ and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium
PubChem CID2182576
Molecular FormulaC12H19FNO+
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyGWERFYAUHIWJAQ-SNVBAGLBSA-O
XLogP1.57
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
CID 2182560
[(2S)-butan-2-yl]-[3-(4-iodophenoxy)propyl]azanium
CID 2181983
[(2S)-butan-2-yl]-[2-[2-(4-methoxycarbonylphenoxy)ethoxy]ethyl]azanium
CID 2184785
butyl-[4-(4-fluorophenoxy)butyl]azanium
CID 2249066
ethane;1-ethoxy-4-fluorobenzene
CID 143106824
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
N-[2-(4-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 60685910
[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium
CID 7288006
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393
2-[4-(4-fluorophenyl)phenoxy]ethyloxidanium
CID 163801809
2-[2-(4-fluorophenoxy)ethylsulfanyl]propan-1-amine
CID 66242289

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium?
The IUPAC name of [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium (CID 2182576) is [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium.
What is the SMILES notation for [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium?
The canonical SMILES for [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium is CC[C@@H](C)[NH2+]CCOc1ccc(F)cc1.
What is the InChIKey of [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium?
The InChIKey is GWERFYAUHIWJAQ-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium?
[(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium has a molecular weight of 212.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]-[2-(4-fluorophenoxy)ethyl]azanium is sourced from PubChem (CID 2182576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).