N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline

C13H14F3N3 — CID 158101703

IUPACN-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline
SMILES[N-]=[N+]=C1CCCCC1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)9-5-1-2-6-10(9)18-11-7-3-4-8-12(11)19-17/h1-2,5-6,11,18H,3-4,7-8H2
InChIKeyFPINWSBPDHLWCW-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.73
Rot. Bonds2

About N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline

N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline (PubChem CID 158101703) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline
PubChem CID158101703
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC NameN-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline
SMILES[N-]=[N+]=C1CCCCC1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)9-5-1-2-6-10(9)18-11-7-3-4-8-12(11)19-17/h1-2,5-6,11,18H,3-4,7-8H2
InChIKeyFPINWSBPDHLWCW-UHFFFAOYSA-N
XLogP3.73
TPSA48.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline (CID 158101703) is N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline is [N-]=[N+]=C1CCCCC1Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline?
The InChIKey is FPINWSBPDHLWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)9-5-1-2-6-10(9)18-11-7-3-4-8-12(11)19-17/h1-2,5-6,11,18H,3-4,7-8H2.
What are the key properties of N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline?
N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline has a molecular weight of 269.27 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diazocyclohexyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 158101703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).