[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium

C20H28FN2O+ — CID 7202074

IUPAC[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](O)C(C)C
InChIInChI=1S/C20H27FN2O/c1-4-11-22(15-20(24)16(2)3)14-18-9-7-12-23(18)13-17-8-5-6-10-19(17)21/h4-10,12,16,20,24H,1,11,13-15H2,2-3H3/p+1/t20-/m0/s1
InChIKeyISLKDYHYLDPELC-FQEVSTJZSA-O
MW331.46 g/mol
LogP2.26
Rot. Bonds9

About [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium (PubChem CID 7202074) has the molecular formula C20H28FN2O+ and a molecular weight of 331.46 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
PubChem CID7202074
Molecular FormulaC20H28FN2O+
Molecular Weight331.46 g/mol
Exact Mass331.22
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium
SMILESC=CC[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](O)C(C)C
InChIInChI=1S/C20H27FN2O/c1-4-11-22(15-20(24)16(2)3)14-18-9-7-12-23(18)13-17-8-5-6-10-19(17)21/h4-10,12,16,20,24H,1,11,13-15H2,2-3H3/p+1/t20-/m0/s1
InChIKeyISLKDYHYLDPELC-FQEVSTJZSA-O
XLogP2.26
TPSA29.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxypropyl]-(2-methylpropyl)azanium
CID 7231466
(1-benzylpyrrol-2-yl)methyl-[(2-fluorophenyl)methyl]-prop-2-enylazanium
CID 7482493
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxybutyl]-(3-methylbutyl)azanium
CID 7205821
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-(3-methoxypropyl)azanium
CID 7400455
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-2-phenylethyl]-prop-2-enylazanium
CID 7356571
cyclohexylmethyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-[(2S)-2-hydroxybutyl]azanium
CID 7202066
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxypentyl]-(2-methoxyethyl)azanium
CID 7419592
1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-3-methoxypropan-2-ol
CID 42794797
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 7231467
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
3-methoxypropyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-prop-2-enylazanium
CID 7365246
1-[benzyl-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]propan-2-ol
CID 42794741

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium (CID 7202074) is [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium is C=CC[NH+](Cc1cccn1Cc1ccccc1F)C[C@H](O)C(C)C.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium?
The InChIKey is ISLKDYHYLDPELC-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H27FN2O/c1-4-11-22(15-20(24)16(2)3)14-18-9-7-12-23(18)13-17-8-5-6-10-19(17)21/h4-10,12,16,20,24H,1,11,13-15H2,2-3H3/p+1/t20-/m0/s1.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium?
[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium has a molecular weight of 331.46 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-[(2R)-2-hydroxy-3-methylbutyl]-prop-2-enylazanium is sourced from PubChem (CID 7202074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).