(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium

C19H19F4N2O+ — CID 4173618

IUPAC(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CC[NH2+]Cc1cccc(F)c1
InChIInChI=1S/C19H18F4N2O/c1-12-16(7-8-24-11-13-3-2-4-14(20)9-13)17-10-15(26-19(21,22)23)5-6-18(17)25-12/h2-6,9-10,24-25H,7-8,11H2,1H3/p+1
InChIKeyABRQTXWJOXUPCQ-UHFFFAOYSA-O
MW367.37 g/mol
LogP3.82
Rot. Bonds6

About (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium

(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium (PubChem CID 4173618) has the molecular formula C19H19F4N2O+ and a molecular weight of 367.37 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium
PubChem CID4173618
Molecular FormulaC19H19F4N2O+
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CC[NH2+]Cc1cccc(F)c1
InChIInChI=1S/C19H18F4N2O/c1-12-16(7-8-24-11-13-3-2-4-14(20)9-13)17-10-15(26-19(21,22)23)5-6-18(17)25-12/h2-6,9-10,24-25H,7-8,11H2,1H3/p+1
InChIKeyABRQTXWJOXUPCQ-UHFFFAOYSA-O
XLogP3.82
TPSA41.63 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]thiophene-2-carboxamide
CID 617829
N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]pyridine-3-carboxamide
CID 617833
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
6-chloro-2-methyl-3-[[3-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 58957271
2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
CID 142110849
N-[(4-ethoxyphenyl)methyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 45497560
N-benzyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine;hydrochloride
CID 21313373
N-ethyl-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 82494090
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2-methyl-N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-5-nitrobenzenesulfonamide
CID 4310047
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
2-(1-hydroxybutylidene)-5,5-dimethyl-3-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylimino]cyclohexan-1-one
CID 135542312

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium (CID 4173618) is (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CC[NH2+]Cc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium?
The InChIKey is ABRQTXWJOXUPCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F4N2O/c1-12-16(7-8-24-11-13-3-2-4-14(20)9-13)17-10-15(26-19(21,22)23)5-6-18(17)25-12/h2-6,9-10,24-25H,7-8,11H2,1H3/p+1.
What are the key properties of (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium?
(3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium has a molecular weight of 367.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]azanium is sourced from PubChem (CID 4173618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).