4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol

C14H21FN2O — CID 104872388

IUPAC4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(F)ccc2O)CC(C)N1C
InChIInChI=1S/C14H21FN2O/c1-10-7-17(8-11(2)16(10)3)9-12-6-13(15)4-5-14(12)18/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeySVQHQSFDVMEZND-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.06
Rot. Bonds2

About 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol

4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol (PubChem CID 104872388) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
PubChem CID104872388
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(F)ccc2O)CC(C)N1C
InChIInChI=1S/C14H21FN2O/c1-10-7-17(8-11(2)16(10)3)9-12-6-13(15)4-5-14(12)18/h4-6,10-11,18H,7-9H2,1-3H3
InChIKeySVQHQSFDVMEZND-UHFFFAOYSA-N
XLogP2.06
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 113356760
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
4-fluoro-2-[(2,3,5-trimethylpiperidin-1-yl)methyl]phenol
CID 103275846
4-fluoro-2-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 103947572
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
[3-fluoro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 114537265
4-fluoro-2-[(4-methoxy-2-methylpiperidin-1-yl)methyl]phenol
CID 114221675

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol (CID 104872388) is 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol is CC1CN(Cc2cc(F)ccc2O)CC(C)N1C.
What is the InChIKey of 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol?
The InChIKey is SVQHQSFDVMEZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-10-7-17(8-11(2)16(10)3)9-12-6-13(15)4-5-14(12)18/h4-6,10-11,18H,7-9H2,1-3H3.
What are the key properties of 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol?
4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol has a molecular weight of 252.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 104872388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).