4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol

C16H17ClFNO2 — CID 104663938

IUPAC4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cccc(F)c2)c1O
InChIInChI=1S/C16H17ClFNO2/c1-10(11-4-3-5-14(18)7-11)19-9-12-6-13(17)8-15(21-2)16(12)20/h3-8,10,19-20H,9H2,1-2H3/t10-/m0/s1
InChIKeyRFKNKCONXOQTKO-JTQLQIEISA-N
MW309.77 g/mol
LogP4.04
Rot. Bonds5

About 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol

4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol (PubChem CID 104663938) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol
PubChem CID104663938
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CN[C@@H](C)c2cccc(F)c2)c1O
InChIInChI=1S/C16H17ClFNO2/c1-10(11-4-3-5-14(18)7-11)19-9-12-6-13(17)8-15(21-2)16(12)20/h3-8,10,19-20H,9H2,1-2H3/t10-/m0/s1
InChIKeyRFKNKCONXOQTKO-JTQLQIEISA-N
XLogP4.04
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.04
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

(1R)-N-[(5-chloro-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81368416
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
2-[[1-(3-fluorophenyl)ethylamino]methyl]-5-methoxyphenol
CID 61262310
1-(3-fluorophenyl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43406776
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730910
5-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 28682658
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43217110
2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
(1R)-1-(3-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 81364970

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol (CID 104663938) is 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol is COc1cc(Cl)cc(CN[C@@H](C)c2cccc(F)c2)c1O.
What is the InChIKey of 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol?
The InChIKey is RFKNKCONXOQTKO-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-10(11-4-3-5-14(18)7-11)19-9-12-6-13(17)8-15(21-2)16(12)20/h3-8,10,19-20H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol?
4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol has a molecular weight of 309.77 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 104663938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).