[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium

C11H14F2NO3+ — CID 2341976

IUPAC[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/p+1/t9-/m0/s1
InChIKeyKBBVNSUCEDGBFZ-VIFPVBQESA-O
MW246.23 g/mol
LogP0.61
Rot. Bonds5

About [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium

[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium (PubChem CID 2341976) has the molecular formula C11H14F2NO3+ and a molecular weight of 246.23 g/mol. Its IUPAC name is [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
PubChem CID2341976
Molecular FormulaC11H14F2NO3+
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/p+1/t9-/m0/s1
InChIKeyKBBVNSUCEDGBFZ-VIFPVBQESA-O
XLogP0.61
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
(2S)-3-[4-(difluoromethoxy)phenyl]-2-(methylamino)propanoic acid
CID 146563114
[3-[4-(4-hydroxy-3,5-diiodophenoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium;methane
CID 158109254
methyl (2R)-2-amino-2-[4-(difluoromethoxy)phenyl]acetate
CID 93311120
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
[(2R)-3-(3-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7020806
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
2-(aminomethyl)-N-[[4-(difluoromethoxy)phenyl]methyl]butanamide
CID 65229370
methyl 4-[4-(difluoromethoxy)phenyl]-2,4-dioxobutanoate
CID 17024669
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81088412

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium (CID 2341976) is [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium is COC(=O)[C@@H]([NH3+])Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium?
The InChIKey is KBBVNSUCEDGBFZ-VIFPVBQESA-O. The full InChI is InChI=1S/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium?
[(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium has a molecular weight of 246.23 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-(difluoromethoxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 2341976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).