2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

C17H22F3IN2O2 — CID 172812968

IUPAC2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(Cc2ccc(C(F)(F)F)cc2I)CCN1C(=O)O
InChIInChI=1S/C17H22F3IN2O2/c1-16(2,3)14-10-22(6-7-23(14)15(24)25)9-11-4-5-12(8-13(11)21)17(18,19)20/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeySKXLSXSYYGGGGI-UHFFFAOYSA-N
MW470.27 g/mol
LogP4.52
Rot. Bonds2

About 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 172812968) has the molecular formula C17H22F3IN2O2 and a molecular weight of 470.27 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID172812968
Molecular FormulaC17H22F3IN2O2
Molecular Weight470.27 g/mol
Exact Mass470.07
IUPAC Name2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(Cc2ccc(C(F)(F)F)cc2I)CCN1C(=O)O
InChIInChI=1S/C17H22F3IN2O2/c1-16(2,3)14-10-22(6-7-23(14)15(24)25)9-11-4-5-12(8-13(11)21)17(18,19)20/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeySKXLSXSYYGGGGI-UHFFFAOYSA-N
XLogP4.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid;dihydrochloride
CID 175732865
2-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131932947
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 166756567
2-[4-chloro-2-[[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 73058896
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
2-tert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylic acid
CID 87836071
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
1-[4-[[2-(diethylamino)-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;ethane
CID 145187473
3-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 120842020
4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 175741805
2-tert-butyl-4-[5-cyano-2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
CID 146586087
1-[4-[[2-cyclobutyl-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazin-1-yl]-2-phenylethanone;propanoic acid
CID 143233099

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 172812968) is 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is CC(C)(C)C1CN(Cc2ccc(C(F)(F)F)cc2I)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is SKXLSXSYYGGGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3IN2O2/c1-16(2,3)14-10-22(6-7-23(14)15(24)25)9-11-4-5-12(8-13(11)21)17(18,19)20/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,24,25).
What are the key properties of 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 470.27 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-iodo-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 172812968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).