[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium

C9H12F2NO+ — CID 28973216

IUPAC[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@H]([NH3+])C(F)F)cc1
InChIInChI=1S/C9H11F2NO/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,8-9H,12H2,1H3/p+1/t8-/m0/s1
InChIKeyNHQIYKVNUPUUCC-QMMMGPOBSA-O
MW188.20 g/mol
LogP1.24
Rot. Bonds3

About [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium

[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium (PubChem CID 28973216) has the molecular formula C9H12F2NO+ and a molecular weight of 188.20 g/mol. Its IUPAC name is [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium
PubChem CID28973216
Molecular FormulaC9H12F2NO+
Molecular Weight188.20 g/mol
Exact Mass188.09
IUPAC Name[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium
SMILESCOc1ccc([C@H]([NH3+])C(F)F)cc1
InChIInChI=1S/C9H11F2NO/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,8-9H,12H2,1H3/p+1/t8-/m0/s1
InChIKeyNHQIYKVNUPUUCC-QMMMGPOBSA-O
XLogP1.24
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
[(1R)-1-(4-methoxyphenyl)propyl]azanium
CID 2496559
(2R)-2-fluoro-2-(4-methoxyphenyl)ethanol
CID 130626363
4,4-difluoro-3-(4-methoxyphenyl)butan-1-amine
CID 115029046
(4-methoxyphenyl)methanedithiol
CID 19893185
[(S)-cyclopropyl-(4-methoxyphenyl)methyl]azanium
CID 7557024
1-[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]piperazine
CID 171287219
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
4,4-difluoro-3-(4-methoxyphenyl)butanoic acid
CID 115037588
2-(4-fluorophenyl)-2-(4-methoxyphenyl)ethanamine
CID 82023270
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium?
The IUPAC name of [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium (CID 28973216) is [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium is COc1ccc([C@H]([NH3+])C(F)F)cc1.
What is the InChIKey of [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium?
The InChIKey is NHQIYKVNUPUUCC-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H11F2NO/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,8-9H,12H2,1H3/p+1/t8-/m0/s1.
What are the key properties of [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium?
[(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium has a molecular weight of 188.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluoro-1-(4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 28973216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).