3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine

C11H12F3IN2 — CID 163468423

IUPAC3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC=CN(/C=I/C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3IN2/c1-3-17(7-15-2)10-5-8(11(12,13)14)4-9(16)6-10/h3-7H,1,16H2,2H3
InChIKeyBUOQCIYNFSRNPW-UHFFFAOYSA-N
MW356.13 g/mol
LogP3.60
Rot. Bonds3

About 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 163468423) has the molecular formula C11H12F3IN2 and a molecular weight of 356.13 g/mol. Its IUPAC name is 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID163468423
Molecular FormulaC11H12F3IN2
Molecular Weight356.13 g/mol
Exact Mass356.00
IUPAC Name3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC=CN(/C=I/C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3IN2/c1-3-17(7-15-2)10-5-8(11(12,13)14)4-9(16)6-10/h3-7H,1,16H2,2H3
InChIKeyBUOQCIYNFSRNPW-UHFFFAOYSA-N
XLogP3.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 163468423) is 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine is C=CN(/C=I/C)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is BUOQCIYNFSRNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2/c1-3-17(7-15-2)10-5-8(11(12,13)14)4-9(16)6-10/h3-7H,1,16H2,2H3.
What are the key properties of 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 356.13 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 163468423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).