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

C15H21F3N2O — CID 82964689

IUPAC2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C15H21F3N2O/c1-14(2)10-20(7-6-19(14)3)9-11-4-5-13(21)12(8-11)15(16,17)18/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyAXRVUDHNUCIROC-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.94
Rot. Bonds2

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

2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol (PubChem CID 82964689) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
PubChem CID82964689
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
SMILESCN1CCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1(C)C
InChIInChI=1S/C15H21F3N2O/c1-14(2)10-20(7-6-19(14)3)9-11-4-5-13(21)12(8-11)15(16,17)18/h4-5,8,21H,6-7,9-10H2,1-3H3
InChIKeyAXRVUDHNUCIROC-UHFFFAOYSA-N
XLogP2.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82983584
4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82975162
[4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]methanamine
CID 63604707
4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 103542210
2,6-dimethoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82964690
4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82965038
4-[(3-methoxypiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 102969250
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 65343846
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 106790863
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol (CID 82964689) is 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol is CN1CCN(Cc2ccc(O)c(C(F)(F)F)c2)CC1(C)C.
What is the InChIKey of 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol?
The InChIKey is AXRVUDHNUCIROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-14(2)10-20(7-6-19(14)3)9-11-4-5-13(21)12(8-11)15(16,17)18/h4-5,8,21H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol?
2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol has a molecular weight of 302.34 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 82964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).