[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate

C11H13F2NO2 — CID 175863162

IUPAC[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate
SMILESC[C@@H](N)c1cccc(C(F)(F)COC=O)c1
InChIInChI=1S/C11H13F2NO2/c1-8(14)9-3-2-4-10(5-9)11(12,13)6-16-7-15/h2-5,7-8H,6,14H2,1H3/t8-/m1/s1
InChIKeyHWRKONIRFZOXQL-MRVPVSSYSA-N
MW229.23 g/mol
LogP1.97
Rot. Bonds5

About [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate

[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate (PubChem CID 175863162) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate.

Molecular Properties

Compound Name[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate
PubChem CID175863162
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate
SMILESC[C@@H](N)c1cccc(C(F)(F)COC=O)c1
InChIInChI=1S/C11H13F2NO2/c1-8(14)9-3-2-4-10(5-9)11(12,13)6-16-7-15/h2-5,7-8H,6,14H2,1H3/t8-/m1/s1
InChIKeyHWRKONIRFZOXQL-MRVPVSSYSA-N
XLogP1.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
chloromethane;(1R)-1-[3-(1,1-difluoro-2-methylpropyl)phenyl]ethanamine
CID 164589400
1-[3-[cyclopropyl(difluoro)methyl]phenyl]ethanamine
CID 83856289
(1R)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893345
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
1-[3-(2-fluoro-2-methylpropyl)phenyl]ethanamine
CID 84666435
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
2-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 166520305
(1R)-1-[3-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 78996560
(1S)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 78930712
2-amino-1-[3-(1,1-difluoro-3-methylbutyl)phenyl]ethanol
CID 116993040

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate?
The IUPAC name of [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate (CID 175863162) is [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate.
What is the SMILES notation for [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate?
The canonical SMILES for [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate is C[C@@H](N)c1cccc(C(F)(F)COC=O)c1.
What is the InChIKey of [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate?
The InChIKey is HWRKONIRFZOXQL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-8(14)9-3-2-4-10(5-9)11(12,13)6-16-7-15/h2-5,7-8H,6,14H2,1H3/t8-/m1/s1.
What are the key properties of [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate?
[2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate has a molecular weight of 229.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(1R)-1-aminoethyl]phenyl]-2,2-difluoroethyl] formate is sourced from PubChem (CID 175863162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).