5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

C16H18F4N4O2 — CID 172869441

IUPAC5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine
SMILESCC12CN3CN(C1)CC(C)(C3)C2Nc1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H18F4N4O2/c1-15-3-22-5-16(2,6-23(4-15)7-22)14(15)21-12-8(17)10(19)13(24(25)26)11(20)9(12)18/h14,21H,3-7H2,1-2H3
InChIKeyGEBRSFKZKFFQLR-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.55
Rot. Bonds3

About 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine

5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine (PubChem CID 172869441) has the molecular formula C16H18F4N4O2 and a molecular weight of 374.34 g/mol. Its IUPAC name is 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine.

Molecular Properties

Compound Name5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine
PubChem CID172869441
Molecular FormulaC16H18F4N4O2
Molecular Weight374.34 g/mol
Exact Mass374.14
IUPAC Name5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine
SMILESCC12CN3CN(C1)CC(C)(C3)C2Nc1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C16H18F4N4O2/c1-15-3-22-5-16(2,6-23(4-15)7-22)14(15)21-12-8(17)10(19)13(24(25)26)11(20)9(12)18/h14,21H,3-7H2,1-2H3
InChIKeyGEBRSFKZKFFQLR-UHFFFAOYSA-N
XLogP2.55
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-tetrafluoro-4-nitro-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)aniline
CID 10927558
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
N-(2,3,4,5-tetrafluoro-6-nitrophenyl)carbamoyl chloride
CID 135378900
1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
CID 15142099
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide
CID 12577939
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine?
The IUPAC name of 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine (CID 172869441) is 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine.
What is the SMILES notation for 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine?
The canonical SMILES for 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine is CC12CN3CN(C1)CC(C)(C3)C2Nc1c(F)c(F)c([N+](=O)[O-])c(F)c1F.
What is the InChIKey of 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine?
The InChIKey is GEBRSFKZKFFQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N4O2/c1-15-3-22-5-16(2,6-23(4-15)7-22)14(15)21-12-8(17)10(19)13(24(25)26)11(20)9(12)18/h14,21H,3-7H2,1-2H3.
What are the key properties of 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine?
5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine has a molecular weight of 374.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine is sourced from PubChem (CID 172869441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).