[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium

C17H17ClF3N2O2+ — CID 9023807

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16ClF3N2O2/c1-23(9-11-2-5-13(6-3-11)25-17(20)21)10-16(24)22-12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3,(H,22,24)/p+1
InChIKeyYQZYPRPMLIQIQW-UHFFFAOYSA-O
MW373.78 g/mol
LogP2.73
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (PubChem CID 9023807) has the molecular formula C17H17ClF3N2O2+ and a molecular weight of 373.78 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
PubChem CID9023807
Molecular FormulaC17H17ClF3N2O2+
Molecular Weight373.78 g/mol
Exact Mass373.09
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H16ClF3N2O2/c1-23(9-11-2-5-13(6-3-11)25-17(20)21)10-16(24)22-12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3,(H,22,24)/p+1
InChIKeyYQZYPRPMLIQIQW-UHFFFAOYSA-O
XLogP2.73
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023767
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028860
[2-(4-carbamoylanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023992
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8709316
N-(3-chloro-4-fluorophenyl)-2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]propanamide
CID 18274343
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023440
[4-(difluoromethoxy)phenyl]methyl-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9023444
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]azanium
CID 8761435
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8966062

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium (CID 9023807) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(F)c(Cl)c1)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
The InChIKey is YQZYPRPMLIQIQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-23(9-11-2-5-13(6-3-11)25-17(20)21)10-16(24)22-12-4-7-15(19)14(18)8-12/h2-8,17H,9-10H2,1H3,(H,22,24)/p+1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium has a molecular weight of 373.78 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium is sourced from PubChem (CID 9023807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).