N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

C12H18FNO2 — CID 81347893

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CN[C@@H](C)c1ccc(F)cc1)OC
InChIInChI=1S/C12H18FNO2/c1-9(14-8-12(15-2)16-3)10-4-6-11(13)7-5-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyYTURWUNXZCEMAF-VIFPVBQESA-N
MW227.28 g/mol
LogP2.10
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine

N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (PubChem CID 81347893) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
PubChem CID81347893
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
SMILESCOC(CN[C@@H](C)c1ccc(F)cc1)OC
InChIInChI=1S/C12H18FNO2/c1-9(14-8-12(15-2)16-3)10-4-6-11(13)7-5-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1
InChIKeyYTURWUNXZCEMAF-VIFPVBQESA-N
XLogP2.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)-phenylmethyl]-2,2-dimethoxyethanamine
CID 60816952
(2R)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propan-2-ol
CID 93033609
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2,2-dimethoxyethanamine
CID 83075210
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81348369
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
CID 60817783
N-[1-(4-butylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 54922154
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
1-N-[(1S)-1-(4-fluorophenyl)ethyl]butane-1,2-diamine
CID 91565963
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpentan-1-amine
CID 81351129
1-(4-fluorophenyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]ethanamine
CID 104561982
N-[(1R)-1-(2-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81379781
1-[1-(4-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989639

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine (CID 81347893) is N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is COC(CN[C@@H](C)c1ccc(F)cc1)OC.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
The InChIKey is YTURWUNXZCEMAF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18FNO2/c1-9(14-8-12(15-2)16-3)10-4-6-11(13)7-5-10/h4-7,9,12,14H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine?
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine has a molecular weight of 227.28 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 81347893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).