4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol

C13H17F3N2O — CID 117219397

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
SMILESCN1CCN(Cc2ccc(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-17-4-6-18(7-5-17)9-10-2-3-11(19)8-12(10)13(14,15)16/h2-3,8,19H,4-7,9H2,1H3
InChIKeyUJDXUWARWFHOCV-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.16
Rot. Bonds2

About 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol

4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol (PubChem CID 117219397) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
PubChem CID117219397
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
SMILESCN1CCN(Cc2ccc(O)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O/c1-17-4-6-18(7-5-17)9-10-2-3-11(19)8-12(10)13(14,15)16/h2-3,8,19H,4-7,9H2,1H3
InChIKeyUJDXUWARWFHOCV-UHFFFAOYSA-N
XLogP2.16
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219356
4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 117219369
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
2-[4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 71136901
4-[(methoxyamino)methyl]-3-(trifluoromethyl)phenol
CID 117315153
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
1-methyl-4-[[4-[4-[(1-methylpyrrolidin-3-yl)oxymethyl]phenyl]-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 126675733
N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 162434874

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol (CID 117219397) is 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol is CN1CCN(Cc2ccc(O)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
The InChIKey is UJDXUWARWFHOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-17-4-6-18(7-5-17)9-10-2-3-11(19)8-12(10)13(14,15)16/h2-3,8,19H,4-7,9H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol?
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol has a molecular weight of 274.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 117219397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).