(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine

C13H20FNOS — CID 97103906

IUPAC(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](NCC[C@@H](C)[S@](C)=O)c1cccc(F)c1
InChIInChI=1S/C13H20FNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3/t10-,11+,17+/m1/s1
InChIKeyVZPMYKGIYHGDSO-RLFDGXBXSA-N
MW257.37 g/mol
LogP2.63
Rot. Bonds6

About (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine

(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine (PubChem CID 97103906) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
PubChem CID97103906
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
SMILESC[C@H](NCC[C@@H](C)[S@](C)=O)c1cccc(F)c1
InChIInChI=1S/C13H20FNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3/t10-,11+,17+/m1/s1
InChIKeyVZPMYKGIYHGDSO-RLFDGXBXSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348963
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
CID 113490452
N-[3-[1-(3-methylsulfinylbutylamino)ethyl]phenyl]acetamide
CID 115894505
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
CID 143236265
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
3,3-diethoxy-N-[(1S)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81365209
3,3-diethoxy-N-[1-(3-fluorophenyl)ethyl]propan-1-amine
CID 81094494
N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 54964315
(1R)-N-(2-ethylsulfonylethyl)-1-(3-fluorophenyl)ethanamine
CID 81364829

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The IUPAC name of (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine (CID 97103906) is (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine.
What is the SMILES notation for (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The canonical SMILES for (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine is C[C@H](NCC[C@@H](C)[S@](C)=O)c1cccc(F)c1.
What is the InChIKey of (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
The InChIKey is VZPMYKGIYHGDSO-RLFDGXBXSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-10(17(3)16)7-8-15-11(2)12-5-4-6-13(14)9-12/h4-6,9-11,15H,7-8H2,1-3H3/t10-,11+,17+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine?
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine has a molecular weight of 257.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine is sourced from PubChem (CID 97103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).