1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine

C15H22FNOS — CID 129313548

IUPAC1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine
SMILESNC(CF)Cc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22FNOS/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13/h1-4,13-14H,5-11,17H2
InChIKeyLGBBTJSANJLVIX-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.04
Rot. Bonds6

About 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine

1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine (PubChem CID 129313548) has the molecular formula C15H22FNOS and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine
PubChem CID129313548
Molecular FormulaC15H22FNOS
Molecular Weight283.41 g/mol
Exact Mass283.14
IUPAC Name1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine
SMILESNC(CF)Cc1ccc(SCC2CCOCC2)cc1
InChIInChI=1S/C15H22FNOS/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13/h1-4,13-14H,5-11,17H2
InChIKeyLGBBTJSANJLVIX-UHFFFAOYSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine
CID 44399680
1-Fluoro-3-[4-(3-fluoropropylsulfinyl)phenyl]propan-2-amine
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1-{4-[(2-Methoxyethyl)sulfanyl]phenyl}ethan-1-amine hydrochloride
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(2S)-1-fluoro-3-[4-(2-methoxyethylsulfonyl)phenyl]propan-2-amine
CID 71050085
1-(4-Cyclopentylsulfanylphenyl)-3-fluoropropan-2-amine
CID 129313227
1-(4-Ethylsulfanylphenyl)-3-fluoropropan-2-amine
CID 129313511
1-Fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine
CID 134316568
3-(4-Butylsulfanylphenyl)-1-fluorobutan-2-amine
CID 134316572
[4-Fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methanamine
CID 137531135
1-Fluoro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine;methoxymethane
CID 143418271
1-[4-(4,4,4-Trifluorobutylsulfanyl)phenyl]butan-2-amine
CID 171589099
1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]-N-methylethanamine
CID 43446171

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine (CID 129313548) is 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine is NC(CF)Cc1ccc(SCC2CCOCC2)cc1.
What is the InChIKey of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine?
The InChIKey is LGBBTJSANJLVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNOS/c16-10-14(17)9-12-1-3-15(4-2-12)19-11-13-5-7-18-8-6-13/h1-4,13-14H,5-11,17H2.
What are the key properties of 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine?
1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine has a molecular weight of 283.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(oxan-4-ylmethylsulfanyl)phenyl]propan-2-amine is sourced from PubChem (CID 129313548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).