[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

C18H19ClF3N2O2+ — CID 8794657

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18ClF3N2O2/c1-24(10-12-4-3-5-14(8-12)26-2)11-17(25)23-13-6-7-16(19)15(9-13)18(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,25)/p+1
InChIKeyNITITQABIVMWFM-UHFFFAOYSA-O
MW387.81 g/mol
LogP3.02
Rot. Bonds6

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (PubChem CID 8794657) has the molecular formula C18H19ClF3N2O2+ and a molecular weight of 387.81 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
PubChem CID8794657
Molecular FormulaC18H19ClF3N2O2+
Molecular Weight387.81 g/mol
Exact Mass387.11
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C18H18ClF3N2O2/c1-24(10-12-4-3-5-14(8-12)26-2)11-17(25)23-13-6-7-16(19)15(9-13)18(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,25)/p+1
InChIKeyNITITQABIVMWFM-UHFFFAOYSA-O
XLogP3.02
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780652
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 2698245
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 92670451
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 9221573
(2,4-dichlorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9196917
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
[2-(3-chloroanilino)-2-oxoethyl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251257
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022550
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794639

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium (CID 8794657) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is NITITQABIVMWFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClF3N2O2/c1-24(10-12-4-3-5-14(8-12)26-2)11-17(25)23-13-6-7-16(19)15(9-13)18(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,25)/p+1.
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 387.81 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8794657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).