N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline

C12H12F3N3O2 — CID 4609609

IUPACN-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)8-5-6-10(11(7-8)18(19)20)17-16-9-3-1-2-4-9/h5-7,17H,1-4H2
InChIKeyIYDIVTPTFGMDBE-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.96
Rot. Bonds3

About N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline

N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 4609609) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID4609609
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC NameN-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1
InChIInChI=1S/C12H12F3N3O2/c13-12(14,15)8-5-6-10(11(7-8)18(19)20)17-16-9-3-1-2-4-9/h5-7,17H,1-4H2
InChIKeyIYDIVTPTFGMDBE-UHFFFAOYSA-N
XLogP3.96
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline (CID 4609609) is N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=C1CCCC1.
What is the InChIKey of N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is IYDIVTPTFGMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c13-12(14,15)8-5-6-10(11(7-8)18(19)20)17-16-9-3-1-2-4-9/h5-7,17H,1-4H2.
What are the key properties of N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline?
N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 287.24 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4609609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).