(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine

C10H11F2NO — CID 86587041

IUPAC(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H]1CO1
InChIInChI=1S/C10H11F2NO/c11-7-1-6(2-8(12)4-7)3-9(13)10-5-14-10/h1-2,4,9-10H,3,5,13H2/t9-,10+/m0/s1
InChIKeyQNLJZHVCGHSLIJ-VHSXEESVSA-N
MW199.20 g/mol
LogP1.23
Rot. Bonds3

About (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine

(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine (PubChem CID 86587041) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine
PubChem CID86587041
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H]1CO1
InChIInChI=1S/C10H11F2NO/c11-7-1-6(2-8(12)4-7)3-9(13)10-5-14-10/h1-2,4,9-10H,3,5,13H2/t9-,10+/m0/s1
InChIKeyQNLJZHVCGHSLIJ-VHSXEESVSA-N
XLogP1.23
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
CID 23382360
2-(3,5-difluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 105406402
2-(3,5-difluorophenyl)-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanamine
CID 105406187
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanamine
CID 79700034
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
2-(3-bromo-5-fluorophenyl)-1-(4-ethylmorpholin-2-yl)ethanamine
CID 79708989
2-(3,5-difluorophenyl)-1-(2-ethylcyclohexyl)ethanamine
CID 63862912
1-(4-ethylmorpholin-2-yl)-2-(3-fluorophenyl)ethanamine
CID 79666865
4-(3,5-difluorophenyl)-3-methylbutan-2-amine
CID 105404517
2-(3,5-difluorophenyl)-1-(oxan-2-yl)ethanol
CID 105412847
2-(2,5-difluorophenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65350986
1-(3,5-difluorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 105412483

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine?
The IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine (CID 86587041) is (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine.
What is the SMILES notation for (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine?
The canonical SMILES for (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine is N[C@@H](Cc1cc(F)cc(F)c1)[C@H]1CO1.
What is the InChIKey of (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine?
The InChIKey is QNLJZHVCGHSLIJ-VHSXEESVSA-N. The full InChI is InChI=1S/C10H11F2NO/c11-7-1-6(2-8(12)4-7)3-9(13)10-5-14-10/h1-2,4,9-10H,3,5,13H2/t9-,10+/m0/s1.
What are the key properties of (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine?
(1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine has a molecular weight of 199.20 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-difluorophenyl)-1-[(2S)-oxiran-2-yl]ethanamine is sourced from PubChem (CID 86587041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).