(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine

C8H8F2IN — CID 163708683

IUPAC(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine
SMILES[H]/N=C/C1=CC(I)=C(F)C(C)C1F
InChIInChI=1S/C8H8F2IN/c1-4-7(9)5(3-12)2-6(11)8(4)10/h2-4,7,12H,1H3/b12-3+
InChIKeyKHHPGSQMKGYNBF-KGVSQERTSA-N
MW283.06 g/mol
LogP3.17
Rot. Bonds1

About (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine

(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine (PubChem CID 163708683) has the molecular formula C8H8F2IN and a molecular weight of 283.06 g/mol. Its IUPAC name is (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine.

Molecular Properties

Compound Name(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine
PubChem CID163708683
Molecular FormulaC8H8F2IN
Molecular Weight283.06 g/mol
Exact Mass282.97
IUPAC Name(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine
SMILES[H]/N=C/C1=CC(I)=C(F)C(C)C1F
InChIInChI=1S/C8H8F2IN/c1-4-7(9)5(3-12)2-6(11)8(4)10/h2-4,7,12H,1H3/b12-3+
InChIKeyKHHPGSQMKGYNBF-KGVSQERTSA-N
XLogP3.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.06
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-5-methylcyclohexa-2,4-dien-1-yl)methanimine
CID 163700177
(Z)-3-[(Z)-2-iodoethenyl]-5-methylhex-2-en-1-imine
CID 155105676

Frequently Asked Questions

What is the IUPAC name of (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine?
The IUPAC name of (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine (CID 163708683) is (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine.
What is the SMILES notation for (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine?
The canonical SMILES for (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine is [H]/N=C/C1=CC(I)=C(F)C(C)C1F.
What is the InChIKey of (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine?
The InChIKey is KHHPGSQMKGYNBF-KGVSQERTSA-N. The full InChI is InChI=1S/C8H8F2IN/c1-4-7(9)5(3-12)2-6(11)8(4)10/h2-4,7,12H,1H3/b12-3+.
What are the key properties of (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine?
(4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine has a molecular weight of 283.06 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-difluoro-3-iodo-5-methylcyclohexa-1,3-dien-1-yl)methanimine is sourced from PubChem (CID 163708683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).