4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol

C16H18FNO — CID 107694502

IUPAC4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1cccc([C@@H](C)NCc2cc(F)ccc2O)c1
InChIInChI=1S/C16H18FNO/c1-11-4-3-5-13(8-11)12(2)18-10-14-9-15(17)6-7-16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1
InChIKeyPLJCZIIVCUKKPN-GFCCVEGCSA-N
MW259.32 g/mol
LogP3.69
Rot. Bonds4

About 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol

4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol (PubChem CID 107694502) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
PubChem CID107694502
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC Name4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1cccc([C@@H](C)NCc2cc(F)ccc2O)c1
InChIInChI=1S/C16H18FNO/c1-11-4-3-5-13(8-11)12(2)18-10-14-9-15(17)6-7-16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1
InChIKeyPLJCZIIVCUKKPN-GFCCVEGCSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
(1R)-N-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81360440
2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730910
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
(1S)-N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 103991886
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
2-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324555
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
(1R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 104930243

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol (CID 107694502) is 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol is Cc1cccc([C@@H](C)NCc2cc(F)ccc2O)c1.
What is the InChIKey of 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is PLJCZIIVCUKKPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18FNO/c1-11-4-3-5-13(8-11)12(2)18-10-14-9-15(17)6-7-16(14)19/h3-9,12,18-19H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 259.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 107694502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).