N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine

C11H17F3N2 — CID 162602117

IUPACN-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine
SMILESCCCNCNC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C11H17F3N2/c1-2-7-15-8-16-10-5-3-9(4-6-10)11(12,13)14/h3,5-6,9,15-16H,2,4,7-8H2,1H3
InChIKeyOQLIZTIZADZDAX-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.56
Rot. Bonds5

About N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine

N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine (PubChem CID 162602117) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine.

Molecular Properties

Compound NameN-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine
PubChem CID162602117
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC NameN-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine
SMILESCCCNCNC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C11H17F3N2/c1-2-7-15-8-16-10-5-3-9(4-6-10)11(12,13)14/h3,5-6,9,15-16H,2,4,7-8H2,1H3
InChIKeyOQLIZTIZADZDAX-UHFFFAOYSA-N
XLogP2.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine?
The IUPAC name of N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine (CID 162602117) is N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine.
What is the SMILES notation for N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine?
The canonical SMILES for N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine is CCCNCNC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine?
The InChIKey is OQLIZTIZADZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-2-7-15-8-16-10-5-3-9(4-6-10)11(12,13)14/h3,5-6,9,15-16H,2,4,7-8H2,1H3.
What are the key properties of N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine?
N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine has a molecular weight of 234.26 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N'-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanediamine is sourced from PubChem (CID 162602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).