[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium

C18H18BrF2N2O+ — CID 8977699

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1F)C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrF2N2O/c19-13-5-8-17(16(21)9-13)22-18(24)11-23(14-6-7-14)10-12-3-1-2-4-15(12)20/h1-5,8-9,14H,6-7,10-11H2,(H,22,24)/p+1
InChIKeyZKXCWIXKCHLGSI-UHFFFAOYSA-O
MW396.26 g/mol
LogP2.91
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium (PubChem CID 8977699) has the molecular formula C18H18BrF2N2O+ and a molecular weight of 396.26 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
PubChem CID8977699
Molecular FormulaC18H18BrF2N2O+
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
SMILESO=C(C[NH+](Cc1ccccc1F)C1CC1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H17BrF2N2O/c19-13-5-8-17(16(21)9-13)22-18(24)11-23(14-6-7-14)10-12-3-1-2-4-15(12)20/h1-5,8-9,14H,6-7,10-11H2,(H,22,24)/p+1
InChIKeyZKXCWIXKCHLGSI-UHFFFAOYSA-O
XLogP2.91
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(2-chloro-4-methylanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8977548
cyclopropyl-[2-(2,5-dichloroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977686
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(4-methoxyphenyl)methyl]azanium
CID 8770037
cyclopropyl-[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8977593
cyclopropyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905006
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 8978104
cyclopropyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]azanium
CID 8905345
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
cyclopropyl-[(2-fluorophenyl)methyl]-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]azanium
CID 8978143
cyclopropyl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(2-fluorophenyl)methyl]azanium
CID 8978323
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium
CID 8978211

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium (CID 8977699) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium is O=C(C[NH+](Cc1ccccc1F)C1CC1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
The InChIKey is ZKXCWIXKCHLGSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17BrF2N2O/c19-13-5-8-17(16(21)9-13)22-18(24)11-23(14-6-7-14)10-12-3-1-2-4-15(12)20/h1-5,8-9,14H,6-7,10-11H2,(H,22,24)/p+1.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium has a molecular weight of 396.26 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropyl-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8977699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).