N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine

C13H18FNOS — CID 79332857

IUPACN-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-9(2)15-6-10-3-4-13(12(14)5-10)17-11-7-16-8-11/h3-5,9,11,15H,6-8H2,1-2H3
InChIKeyOMJBDYKRWFCAEC-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.81
Rot. Bonds5

About N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 79332857) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID79332857
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC2COC2)c(F)c1
InChIInChI=1S/C13H18FNOS/c1-9(2)15-6-10-3-4-13(12(14)5-10)17-11-7-16-8-11/h3-5,9,11,15H,6-8H2,1-2H3
InChIKeyOMJBDYKRWFCAEC-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methanesulfonyl chloride
CID 117478091
N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
3-[2-fluoro-4-(isocyanatomethyl)phenyl]sulfanyloxetane
CID 117350421
N-[[5-methyl-6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80650758
N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63805505
N-[[3-fluoro-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542420
N-[(3-cyclopropyl-4-fluorophenyl)methyl]propan-2-amine
CID 62491870
N-[[3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 106926423
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]cyclopentan-1-ol
CID 107687600
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63807774
N-[(4-tert-butyl-3-fluorophenyl)methyl]propan-2-amine
CID 158055117
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43280276

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 79332857) is N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SC2COC2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is OMJBDYKRWFCAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-9(2)15-6-10-3-4-13(12(14)5-10)17-11-7-16-8-11/h3-5,9,11,15H,6-8H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 255.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 79332857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).