3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine

C14H20FNO2S — CID 142457154

IUPAC3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
SMILESCOC(c1ccc(C2CCS(=O)C2)cc1)C(N)CF
InChIInChI=1S/C14H20FNO2S/c1-18-14(13(16)8-15)11-4-2-10(3-5-11)12-6-7-19(17)9-12/h2-5,12-14H,6-9,16H2,1H3
InChIKeyCZDKQUQDPGVWEJ-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.91
Rot. Bonds5

About 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine

3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine (PubChem CID 142457154) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
PubChem CID142457154
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine
SMILESCOC(c1ccc(C2CCS(=O)C2)cc1)C(N)CF
InChIInChI=1S/C14H20FNO2S/c1-18-14(13(16)8-15)11-4-2-10(3-5-11)12-6-7-19(17)9-12/h2-5,12-14H,6-9,16H2,1H3
InChIKeyCZDKQUQDPGVWEJ-UHFFFAOYSA-N
XLogP1.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
CID 71050083
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]benzenethiol
CID 145467283
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]aniline
CID 134395559
3-fluoro-1-[4-(3-fluoroazetidin-1-yl)phenyl]-1-methoxypropan-2-amine
CID 145467339
N-[[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]methyl]methanesulfonamide
CID 90088134
3-fluoro-1-methoxy-1-[4-[5-(methoxymethyl)-1,2-oxazolidin-3-yl]phenyl]propan-2-amine
CID 145467508
4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]-N,N-dimethylbenzamide
CID 134395435
4-[4-[(1S,2S)-3-fluoro-1-methoxy-2-methylpropyl]phenyl]oxane
CID 143418430
3-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 145467661
3-fluoro-1-methoxy-1-(4-piperazin-1-ylphenyl)propan-2-amine
CID 142457120
(1R,2S)-3-fluoro-1-[4-(3-fluoropropylsulfanyl)phenyl]-1-methoxypropan-2-amine
CID 134395722
5-[4-(2-amino-3-fluoro-1-methoxypropyl)phenyl]pyrimidin-2-amine
CID 75104520

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine (CID 142457154) is 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine is COC(c1ccc(C2CCS(=O)C2)cc1)C(N)CF.
What is the InChIKey of 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine?
The InChIKey is CZDKQUQDPGVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-18-14(13(16)8-15)11-4-2-10(3-5-11)12-6-7-19(17)9-12/h2-5,12-14H,6-9,16H2,1H3.
What are the key properties of 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine?
3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine has a molecular weight of 285.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-[4-(1-oxothiolan-3-yl)phenyl]propan-2-amine is sourced from PubChem (CID 142457154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).