[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium

C16H16F3N2O+ — CID 9376531

IUPAC[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H15F3N2O/c1-10(11-2-7-14(18)15(19)8-11)20-9-16(22)21-13-5-3-12(17)4-6-13/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m0/s1
InChIKeyFFGZMWSEDRIIPJ-JTQLQIEISA-O
MW309.31 g/mol
LogP2.37
Rot. Bonds5

About [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium

[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium (PubChem CID 9376531) has the molecular formula C16H16F3N2O+ and a molecular weight of 309.31 g/mol. Its IUPAC name is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
PubChem CID9376531
Molecular FormulaC16H16F3N2O+
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H15F3N2O/c1-10(11-2-7-14(18)15(19)8-11)20-9-16(22)21-13-5-3-12(17)4-6-13/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m0/s1
InChIKeyFFGZMWSEDRIIPJ-JTQLQIEISA-O
XLogP2.37
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376285
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8638737
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-ethoxyanilino)-2-oxoethyl]azanium
CID 9376801
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9044003
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9335067
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9369639
2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-N-(4-fluorophenyl)acetamide
CID 9376532
[2-(dibenzofuran-2-ylamino)-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8710645
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(1S)-1-(3,4-difluorophenyl)ethyl]azanium
CID 9376397
[2-(4-fluoroanilino)-2-oxoethyl]-[(1R)-1-(furan-2-yl)ethyl]azanium
CID 8917793
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-1-(3,4-difluorophenyl)ethyl]azanium
CID 8638826
[2-(4-chloroanilino)-2-oxoethyl]-[(1R)-1-(3-chlorophenyl)ethyl]azanium
CID 9331163

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium (CID 9376531) is [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc(F)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium?
The InChIKey is FFGZMWSEDRIIPJ-JTQLQIEISA-O. The full InChI is InChI=1S/C16H15F3N2O/c1-10(11-2-7-14(18)15(19)8-11)20-9-16(22)21-13-5-3-12(17)4-6-13/h2-8,10,20H,9H2,1H3,(H,21,22)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium?
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium has a molecular weight of 309.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-difluorophenyl)ethyl]-[2-(4-fluoroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9376531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).