3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol

C13H20FNOS — CID 66138579

IUPAC3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
SMILESCNC(C)c1ccc(SC(C)CCO)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-9(6-7-16)17-13-5-4-11(8-12(13)14)10(2)15-3/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyBWFBLDQYRZUDIL-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.97
Rot. Bonds6

About 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol

3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol (PubChem CID 66138579) has the molecular formula C13H20FNOS and a molecular weight of 257.37 g/mol. Its IUPAC name is 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
PubChem CID66138579
Molecular FormulaC13H20FNOS
Molecular Weight257.37 g/mol
Exact Mass257.12
IUPAC Name3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
SMILESCNC(C)c1ccc(SC(C)CCO)c(F)c1
InChIInChI=1S/C13H20FNOS/c1-9(6-7-16)17-13-5-4-11(8-12(13)14)10(2)15-3/h4-5,8-10,15-16H,6-7H2,1-3H3
InChIKeyBWFBLDQYRZUDIL-UHFFFAOYSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
CID 60884307
3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
CID 107303712
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
1-[4-(cyclopentylmethylsulfanyl)-3-fluorophenyl]-N-methylethanamine
CID 63119798
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040
4-[2-fluoro-5-[1-(methylamino)ethyl]phenyl]phenol
CID 82540521
3-[4-fluoro-2-[1-(propylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66137016
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
3-[4-(1-aminoethyl)-2-bromophenyl]sulfanylbutan-1-ol
CID 66137471
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
3-[1-(3,4-difluorophenyl)ethylamino]-4-methylpentan-1-ol
CID 103717148
1-[3-fluoro-4-(4-methylphenoxy)phenyl]-N-methylethanamine
CID 43285113

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol (CID 66138579) is 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol is CNC(C)c1ccc(SC(C)CCO)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol?
The InChIKey is BWFBLDQYRZUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNOS/c1-9(6-7-16)17-13-5-4-11(8-12(13)14)10(2)15-3/h4-5,8-10,15-16H,6-7H2,1-3H3.
What are the key properties of 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol?
3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol has a molecular weight of 257.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66138579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).