tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

C18H26F3N3O4 — CID 174586622

IUPACtert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)OC=O.CC1CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C13H16F3N3O2.C5H10O2/c1-8-6-18(7-9(2)17-8)12-4-3-10(19(20)21)5-11(12)13(14,15)16;1-5(2,3)7-4-6/h3-5,8-9,17H,6-7H2,1-2H3;4H,1-3H3
InChIKeyICSHSXZFNGLFBC-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine

tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (PubChem CID 174586622) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Nametert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
PubChem CID174586622
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Nametert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
SMILESCC(C)(C)OC=O.CC1CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC(C)N1
InChIInChI=1S/C13H16F3N3O2.C5H10O2/c1-8-6-18(7-9(2)17-8)12-4-3-10(19(20)21)5-11(12)13(14,15)16;1-5(2,3)7-4-6/h3-5,8-9,17H,6-7H2,1-2H3;4H,1-3H3
InChIKeyICSHSXZFNGLFBC-UHFFFAOYSA-N
XLogP3.76
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
2-(3,5-dimethylpiperazin-1-yl)-5-nitroaniline
CID 171982408
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
(3R,5R)-3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]piperazine
CID 94502238
tert-butyl formate;5-nitro-1H-indole
CID 175288118

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine (CID 174586622) is tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is CC(C)(C)OC=O.CC1CN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC(C)N1.
What is the InChIKey of tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ICSHSXZFNGLFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2.C5H10O2/c1-8-6-18(7-9(2)17-8)12-4-3-10(19(20)21)5-11(12)13(14,15)16;1-5(2,3)7-4-6/h3-5,8-9,17H,6-7H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine?
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine has a molecular weight of 405.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 174586622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).