(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine

C17H21F3N2O3 — CID 175520122

IUPAC(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine
SMILESC[C@@H]1CCCN(c2c([N+](=O)[O-])cc3c(c2C(F)(F)F)OC(C)(C)C3)C1
InChIInChI=1S/C17H21F3N2O3/c1-10-5-4-6-21(9-10)14-12(22(23)24)7-11-8-16(2,3)25-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyBYROXSLOMTZFTE-SNVBAGLBSA-N
MW358.36 g/mol
LogP4.56
Rot. Bonds2

About (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine

(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine (PubChem CID 175520122) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine.

Molecular Properties

Compound Name(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine
PubChem CID175520122
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine
SMILESC[C@@H]1CCCN(c2c([N+](=O)[O-])cc3c(c2C(F)(F)F)OC(C)(C)C3)C1
InChIInChI=1S/C17H21F3N2O3/c1-10-5-4-6-21(9-10)14-12(22(23)24)7-11-8-16(2,3)25-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyBYROXSLOMTZFTE-SNVBAGLBSA-N
XLogP4.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-6-[(3R)-3-methylpiperidin-1-yl]-7-(trifluoromethyl)-3H-1-benzofuran-5-amine
CID 175520111
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
CID 7176886
3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
CID 129284023
6-(3-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438369
1-(2-fluorophenyl)-4-[(3R)-3-methylpiperidin-1-yl]-5-nitro-2-(trifluoromethyl)benzimidazole
CID 175535222
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
CID 166556997
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049
[2-methyl-4-(4-methylazepan-1-yl)-3,5-dinitrophenyl]methanol
CID 56800064

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine?
The IUPAC name of (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine (CID 175520122) is (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine.
What is the SMILES notation for (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine?
The canonical SMILES for (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine is C[C@@H]1CCCN(c2c([N+](=O)[O-])cc3c(c2C(F)(F)F)OC(C)(C)C3)C1.
What is the InChIKey of (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine?
The InChIKey is BYROXSLOMTZFTE-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-10-5-4-6-21(9-10)14-12(22(23)24)7-11-8-16(2,3)25-15(11)13(14)17(18,19)20/h7,10H,4-6,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine?
(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine has a molecular weight of 358.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine is sourced from PubChem (CID 175520122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).