3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol

C16H18FNOS — CID 71971830

IUPAC3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol
SMILESCSCc1cc(F)ccc1CNCc1cccc(O)c1
InChIInChI=1S/C16H18FNOS/c1-20-11-14-8-15(17)6-5-13(14)10-18-9-12-3-2-4-16(19)7-12/h2-8,18-19H,9-11H2,1H3
InChIKeyLFQOPQVNPALXSD-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.68
Rot. Bonds6

About 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol

3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol (PubChem CID 71971830) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol
PubChem CID71971830
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol
SMILESCSCc1cc(F)ccc1CNCc1cccc(O)c1
InChIInChI=1S/C16H18FNOS/c1-20-11-14-8-15(17)6-5-13(14)10-18-9-12-3-2-4-16(19)7-12/h2-8,18-19H,9-11H2,1H3
InChIKeyLFQOPQVNPALXSD-UHFFFAOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol?
The IUPAC name of 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol (CID 71971830) is 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol.
What is the SMILES notation for 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol?
The canonical SMILES for 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol is CSCc1cc(F)ccc1CNCc1cccc(O)c1.
What is the InChIKey of 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol?
The InChIKey is LFQOPQVNPALXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-20-11-14-8-15(17)6-5-13(14)10-18-9-12-3-2-4-16(19)7-12/h2-8,18-19H,9-11H2,1H3.
What are the key properties of 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol?
3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol has a molecular weight of 291.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-fluoro-2-(methylsulfanylmethyl)phenyl]methylamino]methyl]phenol is sourced from PubChem (CID 71971830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).