3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol

C12H18FNOS — CID 66104063

IUPAC3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(C(C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(9(2)14)5-11(12)13/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyJAZLDVBEWJFWBH-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.57
Rot. Bonds5

About 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol

3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66104063) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66104063
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(C(C)N)cc1F
InChIInChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(9(2)14)5-11(12)13/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyJAZLDVBEWJFWBH-UHFFFAOYSA-N
XLogP2.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 79026833
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanylbutan-2-ol
CID 107770830
3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 107525316
1-[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]ethanamine
CID 107750740
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
1-(3-fluoro-4-pentan-3-ylphenyl)ethanamine
CID 83834604
3-[2-bromo-4-(1-hydroxyethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 66103220
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol (CID 66104063) is 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccc(C(C)N)cc1F.
What is the InChIKey of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is JAZLDVBEWJFWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-8(6-15)7-16-12-4-3-10(9(2)14)5-11(12)13/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol?
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66104063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).