1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine

C11H19FIN — CID 155032864

IUPAC1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine
SMILES[H]/N=C(\C)CC1CCC(C)CC(F)(I)C1
InChIInChI=1S/C11H19FIN/c1-8-3-4-10(5-9(2)14)7-11(12,13)6-8/h8,10,14H,3-7H2,1-2H3/b14-9+
InChIKeyIWWVUBVRIFOVOM-NTEUORMPSA-N
MW311.18 g/mol
LogP4.34
Rot. Bonds2

About 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine

1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine (PubChem CID 155032864) has the molecular formula C11H19FIN and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine.

Molecular Properties

Compound Name1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine
PubChem CID155032864
Molecular FormulaC11H19FIN
Molecular Weight311.18 g/mol
Exact Mass311.05
IUPAC Name1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine
SMILES[H]/N=C(\C)CC1CCC(C)CC(F)(I)C1
InChIInChI=1S/C11H19FIN/c1-8-3-4-10(5-9(2)14)7-11(12,13)6-8/h8,10,14H,3-7H2,1-2H3/b14-9+
InChIKeyIWWVUBVRIFOVOM-NTEUORMPSA-N
XLogP4.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine?
The IUPAC name of 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine (CID 155032864) is 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine.
What is the SMILES notation for 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine?
The canonical SMILES for 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine is [H]/N=C(\C)CC1CCC(C)CC(F)(I)C1.
What is the InChIKey of 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine?
The InChIKey is IWWVUBVRIFOVOM-NTEUORMPSA-N. The full InChI is InChI=1S/C11H19FIN/c1-8-3-4-10(5-9(2)14)7-11(12,13)6-8/h8,10,14H,3-7H2,1-2H3/b14-9+.
What are the key properties of 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine?
1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine has a molecular weight of 311.18 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-iodo-5-methylcycloheptyl)propan-2-imine is sourced from PubChem (CID 155032864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).