N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine

C15H17F3N2O2 — CID 46183819

IUPACN-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine
SMILESO=[N+]([O-])c1cccc(C/C(=N/C2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(19-12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)20(21)22/h4-5,8-9,12H,1-3,6-7,10H2/b19-14-
InChIKeyHZMQSACURVZWRH-RGEXLXHISA-N
MW314.31 g/mol
LogP4.47
Rot. Bonds4

About N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine

N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine (PubChem CID 46183819) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine.

Molecular Properties

Compound NameN-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine
PubChem CID46183819
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC NameN-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine
SMILESO=[N+]([O-])c1cccc(C/C(=N/C2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)14(19-12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)20(21)22/h4-5,8-9,12H,1-3,6-7,10H2/b19-14-
InChIKeyHZMQSACURVZWRH-RGEXLXHISA-N
XLogP4.47
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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sodium 2-(3-nitrophenyl)acetate
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N-(2-aminocyclohexyl)-2-(3-nitrophenyl)acetamide
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N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
CID 115736889
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
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CID 87295846

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine?
The IUPAC name of N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine (CID 46183819) is N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine.
What is the SMILES notation for N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine?
The canonical SMILES for N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine is O=[N+]([O-])c1cccc(C/C(=N/C2CCCCC2)C(F)(F)F)c1.
What is the InChIKey of N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine?
The InChIKey is HZMQSACURVZWRH-RGEXLXHISA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)14(19-12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)20(21)22/h4-5,8-9,12H,1-3,6-7,10H2/b19-14-.
What are the key properties of N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine?
N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine has a molecular weight of 314.31 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,1,1-trifluoro-3-(3-nitrophenyl)propan-2-imine is sourced from PubChem (CID 46183819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).