3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine

C7H9FIN — CID 71025243

IUPAC3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(I)C(N)=CC1F
InChIInChI=1S/C7H9FIN/c1-4-2-6(9)7(10)3-5(4)8/h2-5H,10H2,1H3
InChIKeyMITYRWXUPGDFNQ-UHFFFAOYSA-N
MW253.06 g/mol
LogP2.14
Rot. Bonds

About 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine

3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine (PubChem CID 71025243) has the molecular formula C7H9FIN and a molecular weight of 253.06 g/mol. Its IUPAC name is 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine
PubChem CID71025243
Molecular FormulaC7H9FIN
Molecular Weight253.06 g/mol
Exact Mass252.98
IUPAC Name3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(I)C(N)=CC1F
InChIInChI=1S/C7H9FIN/c1-4-2-6(9)7(10)3-5(4)8/h2-5H,10H2,1H3
InChIKeyMITYRWXUPGDFNQ-UHFFFAOYSA-N
XLogP2.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine (CID 71025243) is 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine is CC1C=C(I)C(N)=CC1F.
What is the InChIKey of 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is MITYRWXUPGDFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FIN/c1-4-2-6(9)7(10)3-5(4)8/h2-5H,10H2,1H3.
What are the key properties of 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine?
3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 253.06 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-iodo-4-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 71025243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).