2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid

C14H17F3N2O3 — CID 59570503

IUPAC2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCN1CCN(C(C(=O)O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O3/c1-18-6-8-19(9-7-18)12(13(20)21)10-2-4-11(5-3-10)22-14(15,16)17/h2-5,12H,6-9H2,1H3,(H,20,21)
InChIKeyXVZVNNITBADUHC-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.96
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid

2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 59570503) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
PubChem CID59570503
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
SMILESCN1CCN(C(C(=O)O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O3/c1-18-6-8-19(9-7-18)12(13(20)21)10-2-4-11(5-3-10)22-14(15,16)17/h2-5,12H,6-9H2,1H3,(H,20,21)
InChIKeyXVZVNNITBADUHC-UHFFFAOYSA-N
XLogP1.96
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3,5-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetohydrazide
CID 25123241
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2-piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104754
2-(4-fluorophenyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 43062013
1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxylic acid
CID 119907237
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
2-(1-benzothiophen-5-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 59570496
2-acetamido-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63703455
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
N'-(4-methylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]oxamide
CID 44999026

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid (CID 59570503) is 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid is CN1CCN(C(C(=O)O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is XVZVNNITBADUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-18-6-8-19(9-7-18)12(13(20)21)10-2-4-11(5-3-10)22-14(15,16)17/h2-5,12H,6-9H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid?
2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 318.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 59570503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).