[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide

C12H13F6N2- — CID 162597379

IUPAC[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide
SMILESCN([N-]C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1CC1
InChIInChI=1S/C12H13F6N2/c1-20(10-2-3-10)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-5,9-10H,2-3,6H2,1H3/q-1
InChIKeyOQBAKUGQPBRHIJ-UHFFFAOYSA-N
MW299.24 g/mol
LogP4.12
Rot. Bonds3

About [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide

[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide (PubChem CID 162597379) has the molecular formula C12H13F6N2- and a molecular weight of 299.24 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide
PubChem CID162597379
Molecular FormulaC12H13F6N2-
Molecular Weight299.24 g/mol
Exact Mass299.10
IUPAC Name[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide
SMILESCN([N-]C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1CC1
InChIInChI=1S/C12H13F6N2/c1-20(10-2-3-10)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-5,9-10H,2-3,6H2,1H3/q-1
InChIKeyOQBAKUGQPBRHIJ-UHFFFAOYSA-N
XLogP4.12
TPSA17.34 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide?
The IUPAC name of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide (CID 162597379) is [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide?
The canonical SMILES for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide is CN([N-]C1C=C(C(F)(F)F)C=C(C(F)(F)F)C1)C1CC1.
What is the InChIKey of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide?
The InChIKey is OQBAKUGQPBRHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N2/c1-20(10-2-3-10)19-9-5-7(11(13,14)15)4-8(6-9)12(16,17)18/h4-5,9-10H,2-3,6H2,1H3/q-1.
What are the key properties of [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide?
[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide has a molecular weight of 299.24 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[cyclopropyl(methyl)amino]azanide is sourced from PubChem (CID 162597379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).