4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)

C16H19F7N2O5 — CID 46840136

IUPAC4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cc(F)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17FN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7)
InChIKeyFLDNAVDDFDRRAG-UHFFFAOYSA-N
MW452.32 g/mol
LogP2.55
Rot. Bonds2

About 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)

4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46840136) has the molecular formula C16H19F7N2O5 and a molecular weight of 452.32 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46840136
Molecular FormulaC16H19F7N2O5
Molecular Weight452.32 g/mol
Exact Mass452.12
IUPAC Name4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cc(F)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17FN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7)
InChIKeyFLDNAVDDFDRRAG-UHFFFAOYSA-N
XLogP2.55
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]benzenethiol
CID 91656917
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
2-[3-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]indazole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 171929392
4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
CID 104872388
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (CID 46840136) is 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is CN1CCN(Cc2cc(F)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FLDNAVDDFDRRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7).
What are the key properties of 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 452.32 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46840136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).