(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane

C16H20F3N3O4 — CID 7176886

IUPAC(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
SMILESC[C@@H]1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H20F3N3O4/c1-10-4-5-20(9-15(2,3)8-10)14-12(21(23)24)6-11(16(17,18)19)7-13(14)22(25)26/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyDNLYKRBIDIHFQR-SNVBAGLBSA-N
MW375.35 g/mol
LogP4.78
Rot. Bonds3

About (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane

(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane (PubChem CID 7176886) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 g/mol. Its IUPAC name is (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane.

Molecular Properties

Compound Name(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
PubChem CID7176886
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC Name(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane
SMILESC[C@@H]1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H20F3N3O4/c1-10-4-5-20(9-15(2,3)8-10)14-12(21(23)24)6-11(16(17,18)19)7-13(14)22(25)26/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1
InChIKeyDNLYKRBIDIHFQR-SNVBAGLBSA-N
XLogP4.78
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3S,5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313016
(3R,5R)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,5-dimethylpiperazine
CID 7313018
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)piperidine
CID 133317841
1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 133323042
(3R)-1-[2,2-dimethyl-5-nitro-7-(trifluoromethyl)-3H-1-benzofuran-6-yl]-3-methylpiperidine
CID 175520122
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 2765776
2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
CID 3689889
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane?
The IUPAC name of (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane (CID 7176886) is (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane.
What is the SMILES notation for (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane?
The canonical SMILES for (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane is C[C@@H]1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane?
The InChIKey is DNLYKRBIDIHFQR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F3N3O4/c1-10-4-5-20(9-15(2,3)8-10)14-12(21(23)24)6-11(16(17,18)19)7-13(14)22(25)26/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane?
(5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane has a molecular weight of 375.35 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3,3,5-trimethylazepane is sourced from PubChem (CID 7176886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).