4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

C13H14F4N2O2 — CID 67359778

IUPAC4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F4N2O2/c14-11-2-1-9(7-10(11)13(15,16)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8H2,(H,20,21)
InChIKeyFNSRNOLZCDFHJT-UHFFFAOYSA-N
MW306.26 g/mol
LogP2.64
Rot. Bonds2

About 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67359778) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67359778
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H14F4N2O2/c14-11-2-1-9(7-10(11)13(15,16)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8H2,(H,20,21)
InChIKeyFNSRNOLZCDFHJT-UHFFFAOYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
3-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56906050
2-amino-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 82486701
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 67359778) is 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is FNSRNOLZCDFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c14-11-2-1-9(7-10(11)13(15,16)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8H2,(H,20,21).
What are the key properties of 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 306.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67359778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).