2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

C14H17F3N2O2 — CID 43397324

IUPAC2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(20)21/h1-4H,5-10H2,(H,20,21)
InChIKeyCDAJFTYQHXQFKJ-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.91
Rot. Bonds4

About 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid

2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (PubChem CID 43397324) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
PubChem CID43397324
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(20)21/h1-4H,5-10H2,(H,20,21)
InChIKeyCDAJFTYQHXQFKJ-UHFFFAOYSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
N-Benzylaminodiacetic acid
CID 77606
2-(Dibenzylamino)acetic acid
CID 174082
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
2-(4-Benzylpiperazin-1-yl)acetic acid dihydrochloride
CID 18593173
N-benzyl-N-methylglycine
CID 301761
(4-Benzyl-piperazin-1-yl)-acetic acid
CID 1402890
N-Benzylethylenediamine-N,N',N'-triacetic acid
CID 560964
2-((r)-4-(Cyclopropyl(3-(trifluoromethyl)phenyl)methyl)-2-methylpiperazin-1-yl)acetic acid
CID 57682603
N,N-Dibenzylglycine
CID 174081
4-Benzylmorpholine-2,6-dione
CID 21815389

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid (CID 43397324) is 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is CDAJFTYQHXQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-11(2-4-12)9-18-5-7-19(8-6-18)10-13(20)21/h1-4H,5-10H2,(H,20,21).
What are the key properties of 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 302.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).