[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium

C15H16FN2O+ — CID 177007456

IUPAC[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium
SMILES[H]/N=C(/CC([NH3+])c1ccccc1O)c1ccccc1F
InChIInChI=1S/C15H15FN2O/c16-12-7-3-1-5-10(12)13(17)9-14(18)11-6-2-4-8-15(11)19/h1-8,14,17,19H,9,18H2/p+1/b17-13-
InChIKeyMRKLKFLHUBSRRU-LGMDPLHJSA-O
MW259.30 g/mol
LogP2.27
Rot. Bonds4

About [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium

[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium (PubChem CID 177007456) has the molecular formula C15H16FN2O+ and a molecular weight of 259.30 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium
PubChem CID177007456
Molecular FormulaC15H16FN2O+
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium
SMILES[H]/N=C(/CC([NH3+])c1ccccc1O)c1ccccc1F
InChIInChI=1S/C15H15FN2O/c16-12-7-3-1-5-10(12)13(17)9-14(18)11-6-2-4-8-15(11)19/h1-8,14,17,19H,9,18H2/p+1/b17-13-
InChIKeyMRKLKFLHUBSRRU-LGMDPLHJSA-O
XLogP2.27
TPSA71.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(2-fluorophenyl)ethanimine
CID 140970160
(3R)-3-azaniumyl-3-(2-fluorophenyl)propanoate
CID 7062294
2-(2-hydroxyethanimidoyl)phenol
CID 175349656
[(1R,2S)-2-azaniumyl-1,2-bis(2-hydroxyphenyl)ethyl]azanium dichloride
CID 139065315
2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]benzenecarboximidamide
CID 62979001
2-(difluoromethyl)phenol
CID 21386914
2-(2-fluorophenyl)-2-(2-hydroxyphenyl)acetaldehyde
CID 123423083
3-(2-fluorophenyl)sulfanylbutanimidamide
CID 60912658
[3-chloro-4-(2-fluorophenyl)-4-iminobut-2-en-2-yl]-methylazanium
CID 163561087
1-(2-fluorophenyl)-2-[methyl(propan-2-yl)amino]ethanone
CID 43219744
CID 155164288
CID 155164288
2-(2-fluorophenyl)benzenecarboximidoyl chloride
CID 22419529

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium?
The IUPAC name of [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium (CID 177007456) is [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium.
What is the SMILES notation for [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium?
The canonical SMILES for [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium is [H]/N=C(/CC([NH3+])c1ccccc1O)c1ccccc1F.
What is the InChIKey of [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium?
The InChIKey is MRKLKFLHUBSRRU-LGMDPLHJSA-O. The full InChI is InChI=1S/C15H15FN2O/c16-12-7-3-1-5-10(12)13(17)9-14(18)11-6-2-4-8-15(11)19/h1-8,14,17,19H,9,18H2/p+1/b17-13-.
What are the key properties of [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium?
[3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium has a molecular weight of 259.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1-(2-hydroxyphenyl)-3-iminopropyl]azanium is sourced from PubChem (CID 177007456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).