2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol

C13H14FNOS — CID 112607074

IUPAC2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol
SMILESCc1cscc1CNCc1cccc(F)c1O
InChIInChI=1S/C13H14FNOS/c1-9-7-17-8-11(9)6-15-5-10-3-2-4-12(14)13(10)16/h2-4,7-8,15-16H,5-6H2,1H3
InChIKeyGQDDYXYPXATLJV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.19
Rot. Bonds4

About 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol

2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol (PubChem CID 112607074) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol
PubChem CID112607074
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol
SMILESCc1cscc1CNCc1cccc(F)c1O
InChIInChI=1S/C13H14FNOS/c1-9-7-17-8-11(9)6-15-5-10-3-2-4-12(14)13(10)16/h2-4,7-8,15-16H,5-6H2,1H3
InChIKeyGQDDYXYPXATLJV-UHFFFAOYSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenol
CID 112606660
2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
2-fluoro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 112606678
2-fluoro-6-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenol
CID 112606725
2-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]methyl]-6-fluorophenol
CID 112607038
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 112607196
2-fluoro-6-[(1,2-oxazol-5-ylmethylamino)methyl]phenol
CID 106415448
2-[(2-ethoxyethylamino)methyl]-6-fluorophenol
CID 112606435
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
2-[(2-bromo-4,6-dimethylanilino)methyl]-6-fluorophenol
CID 112607112

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol (CID 112607074) is 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol is Cc1cscc1CNCc1cccc(F)c1O.
What is the InChIKey of 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol?
The InChIKey is GQDDYXYPXATLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-9-7-17-8-11(9)6-15-5-10-3-2-4-12(14)13(10)16/h2-4,7-8,15-16H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol?
2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol has a molecular weight of 251.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 112607074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).