1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

C13H18FNOS — CID 79325822

IUPAC1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1ccccc1F
InChIInChI=1S/C13H18FNOS/c1-2-12(15)13(17-9-7-16-8-9)10-5-3-4-6-11(10)14/h3-6,9,12-13H,2,7-8,15H2,1H3
InChIKeyVQOOKNJUIDSEME-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.74
Rot. Bonds5

About 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine

1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (PubChem CID 79325822) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
PubChem CID79325822
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1COC1)c1ccccc1F
InChIInChI=1S/C13H18FNOS/c1-2-12(15)13(17-9-7-16-8-9)10-5-3-4-6-11(10)14/h3-6,9,12-13H,2,7-8,15H2,1H3
InChIKeyVQOOKNJUIDSEME-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325944
1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
CID 62997494
1-(3-chlorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325832
1-(2-chlorophenyl)-1-cyclopentylsulfanylbutan-2-amine
CID 63115131
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)butan-2-amine
CID 106922206
1-(2-fluorophenyl)propan-1-amine
CID 18439474
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
1-cyclopentyloxy-1-(2-fluorophenyl)butan-2-amine
CID 55018597
1-(2-fluorophenyl)-1-(2-methylpyrrolidin-1-yl)butan-2-amine
CID 55019169
1-(2-fluorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)butan-2-amine
CID 103505296
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine (CID 79325822) is 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is CCC(N)C(SC1COC1)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
The InChIKey is VQOOKNJUIDSEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-2-12(15)13(17-9-7-16-8-9)10-5-3-4-6-11(10)14/h3-6,9,12-13H,2,7-8,15H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine?
1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine has a molecular weight of 255.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 79325822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).