3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine

C13H18F2N2O — CID 145467339

IUPAC3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
SMILESCOC(c1ccc(N2CC(F)C2)cc1)C(N)CF
InChIInChI=1S/C13H18F2N2O/c1-18-13(12(16)6-14)9-2-4-11(5-3-9)17-7-10(15)8-17/h2-5,10,12-13H,6-8,16H2,1H3
InChIKeyMEMFFALAMVDVQZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.83
Rot. Bonds5

About 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine

3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine (PubChem CID 145467339) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
PubChem CID145467339
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
SMILESCOC(c1ccc(N2CC(F)C2)cc1)C(N)CF
InChIInChI=1S/C13H18F2N2O/c1-18-13(12(16)6-14)9-2-4-11(5-3-9)17-7-10(15)8-17/h2-5,10,12-13H,6-8,16H2,1H3
InChIKeyMEMFFALAMVDVQZ-UHFFFAOYSA-N
XLogP1.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
CID 90088114
3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
CID 142457120
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
CID 134395559
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzenethiol
CID 145467283
1-fluoro-3-[4-(3-fluoropyrrolidin-1-yl)phenyl]butan-2-amine
CID 134316430
3-fluoro-1-(4-propan-2-ylphenyl)azetidine
CID 155453609
(1R,2S)-3-fluoro-1-[4-(3-fluoropropylsulfanyl)phenyl]-1-methoxypropan-2-amine
CID 134395722
3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
CID 142457154
N-[4-amino-1-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]butyl]hydroxylamine
CID 145467624
5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]pyrimidin-2-amine
CID 75104520
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
CID 134395435
3-fluoro-1-methoxy-1-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]propan-2-amine
CID 142457050

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine?
The IUPAC name of 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine (CID 145467339) is 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine.
What is the SMILES notation for 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine?
The canonical SMILES for 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine is COC(c1ccc(N2CC(F)C2)cc1)C(N)CF.
What is the InChIKey of 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine?
The InChIKey is MEMFFALAMVDVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-13(12(16)6-14)9-2-4-11(5-3-9)17-7-10(15)8-17/h2-5,10,12-13H,6-8,16H2,1H3.
What are the key properties of 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine?
3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine has a molecular weight of 256.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 145467339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).