(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium

C17H17F4N2O+ — CID 8961732

IUPAC(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1cccc(F)c1
InChIInChI=1S/C17H16F4N2O/c1-23(10-12-3-2-4-14(18)9-12)11-16(24)22-15-7-5-13(6-8-15)17(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)/p+1
InChIKeyDOEOAJZKSCEFSR-UHFFFAOYSA-O
MW341.33 g/mol
LogP2.50
Rot. Bonds5

About (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium

(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 8961732) has the molecular formula C17H17F4N2O+ and a molecular weight of 341.33 g/mol. Its IUPAC name is (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID8961732
Molecular FormulaC17H17F4N2O+
Molecular Weight341.33 g/mol
Exact Mass341.13
IUPAC Name(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1cccc(F)c1
InChIInChI=1S/C17H16F4N2O/c1-23(10-12-3-2-4-14(18)9-12)11-16(24)22-15-7-5-13(6-8-15)17(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)/p+1
InChIKeyDOEOAJZKSCEFSR-UHFFFAOYSA-O
XLogP2.50
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8961750
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
(3-fluorophenyl)methyl-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8961817
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
[2-(2,6-difluoroanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221571
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595928
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8909306
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123043
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221573
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794657

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium (CID 8961732) is (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is DOEOAJZKSCEFSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16F4N2O/c1-23(10-12-3-2-4-14(18)9-12)11-16(24)22-15-7-5-13(6-8-15)17(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)/p+1.
What are the key properties of (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium?
(3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 341.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl-methyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 8961732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).