3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

C14H22FNOS — CID 114066348

IUPAC3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1c(F)cccc1SCCCO
InChIInChI=1S/C14H22FNOS/c1-11(2)9-16-10-12-13(15)5-3-6-14(12)18-8-4-7-17/h3,5-6,11,16-17H,4,7-10H2,1-2H3
InChIKeyJFSUPJAFFMJCCO-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.05
Rot. Bonds8

About 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (PubChem CID 114066348) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
PubChem CID114066348
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC Name3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1c(F)cccc1SCCCO
InChIInChI=1S/C14H22FNOS/c1-11(2)9-16-10-12-13(15)5-3-6-14(12)18-8-4-7-17/h3,5-6,11,16-17H,4,7-10H2,1-2H3
InChIKeyJFSUPJAFFMJCCO-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-6-propylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114066197
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
CID 66114322
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
(1R)-1-[2-fluoro-6-(2-hydroxyethylsulfanyl)phenyl]ethanol
CID 63836108
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168
3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol
CID 66128985
N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114070287
1-N-[(2,6-difluorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 61043808
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanylpropan-1-ol
CID 79026882
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (CID 114066348) is 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is CC(C)CNCc1c(F)cccc1SCCCO.
What is the InChIKey of 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is JFSUPJAFFMJCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-11(2)9-16-10-12-13(15)5-3-6-14(12)18-8-4-7-17/h3,5-6,11,16-17H,4,7-10H2,1-2H3.
What are the key properties of 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 271.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 114066348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).