(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one

C13H13F3N4O5 — CID 7179904

IUPAC(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O5/c14-13(15,16)7-5-9(19(22)23)11(10(6-7)20(24)25)18-8-3-1-2-4-17-12(8)21/h5-6,8,18H,1-4H2,(H,17,21)/t8-/m0/s1
InChIKeyHHYZNTQFJBNUSS-QMMMGPOBSA-N
MW362.26 g/mol
LogP2.60
Rot. Bonds4

About (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one

(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one (PubChem CID 7179904) has the molecular formula C13H13F3N4O5 and a molecular weight of 362.26 g/mol. Its IUPAC name is (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
PubChem CID7179904
Molecular FormulaC13H13F3N4O5
Molecular Weight362.26 g/mol
Exact Mass362.08
IUPAC Name(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O5/c14-13(15,16)7-5-9(19(22)23)11(10(6-7)20(24)25)18-8-3-1-2-4-17-12(8)21/h5-6,8,18H,1-4H2,(H,17,21)/t8-/m0/s1
InChIKeyHHYZNTQFJBNUSS-QMMMGPOBSA-N
XLogP2.60
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one?
The IUPAC name of (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one (CID 7179904) is (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one.
What is the SMILES notation for (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one?
The canonical SMILES for (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one is O=C1NCCCC[C@@H]1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one?
The InChIKey is HHYZNTQFJBNUSS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F3N4O5/c14-13(15,16)7-5-9(19(22)23)11(10(6-7)20(24)25)18-8-3-1-2-4-17-12(8)21/h5-6,8,18H,1-4H2,(H,17,21)/t8-/m0/s1.
What are the key properties of (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one?
(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one has a molecular weight of 362.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one is sourced from PubChem (CID 7179904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).