4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride

C13H21ClFN — CID 110174728

IUPAC4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride
SMILESCC(Cc1ccccc1)[NH2+]CCCCF.[Cl-]
InChIInChI=1S/C13H20FN.ClH/c1-12(15-10-6-5-9-14)11-13-7-3-2-4-8-13;/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1H
InChIKeyQDEBRFGCISPMMF-UHFFFAOYSA-N
MW245.77 g/mol
LogP-1.07
Rot. Bonds7

About 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride

4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride (PubChem CID 110174728) has the molecular formula C13H21ClFN and a molecular weight of 245.77 g/mol. Its IUPAC name is 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride
PubChem CID110174728
Molecular FormulaC13H21ClFN
Molecular Weight245.77 g/mol
Exact Mass245.13
IUPAC Name4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride
SMILESCC(Cc1ccccc1)[NH2+]CCCCF.[Cl-]
InChIInChI=1S/C13H20FN.ClH/c1-12(15-10-6-5-9-14)11-13-7-3-2-4-8-13;/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1H
InChIKeyQDEBRFGCISPMMF-UHFFFAOYSA-N
XLogP-1.07
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-phenylethyl)-(1-phenylpropan-2-yl)azanium chloride
CID 110176836
methyl(1-phenylpropan-2-yl)azanium
CID 5250834
(4-methoxyphenyl)methyl-[(2R)-1-phenylpropan-2-yl]azanium
CID 7045470
(5S)-5-methyl-6-phenylhexane-1,4-diamine
CID 90974267
2,3-dimethylbutylbenzene
CID 12054035
2-(1-phenylpropan-2-yldiselanyl)propylbenzene
CID 10430842
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
ethane;2-methylpropylbenzene
CID 162200929
benzyl(trimethyl)phosphanium;hydrobromide
CID 154945301
benzyl(trimethyl)phosphanium;hydrochloride
CID 154945285
2-methyl-3-phenylpropan-1-amine
CID 12672558
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483

Frequently Asked Questions

What is the IUPAC name of 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride (CID 110174728) is 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride is CC(Cc1ccccc1)[NH2+]CCCCF.[Cl-].
What is the InChIKey of 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride?
The InChIKey is QDEBRFGCISPMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN.ClH/c1-12(15-10-6-5-9-14)11-13-7-3-2-4-8-13;/h2-4,7-8,12,15H,5-6,9-11H2,1H3;1H.
What are the key properties of 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride?
4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride has a molecular weight of 245.77 g/mol, XLogP of -1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobutyl(1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110174728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).