4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid

C14H17F3N2O2 — CID 67357875

IUPAC4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-2-11(10-12)4-5-18-6-8-19(9-7-18)13(20)21/h1-3,10H,4-9H2,(H,20,21)
InChIKeyOUUGJMUMRYLHDY-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.54
Rot. Bonds3

About 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid

4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid (PubChem CID 67357875) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
PubChem CID67357875
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-2-11(10-12)4-5-18-6-8-19(9-7-18)13(20)21/h1-3,10H,4-9H2,(H,20,21)
InChIKeyOUUGJMUMRYLHDY-UHFFFAOYSA-N
XLogP2.54
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxamide
CID 70382376
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
CID 91651791
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
N-cyclopropyl-N-[1-(2-phenylethyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 4689561
4-[2-(4-phenylphenyl)ethyl]piperazine-1-carboxylic acid
CID 69459100
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
N-methyl-2-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]acetamide
CID 25455152
acetic acid;(4-chlorophenyl)-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methanone
CID 70606951

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid (CID 67357875) is 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
The InChIKey is OUUGJMUMRYLHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)12-3-1-2-11(10-12)4-5-18-6-8-19(9-7-18)13(20)21/h1-3,10H,4-9H2,(H,20,21).
What are the key properties of 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid?
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid has a molecular weight of 302.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67357875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).