1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine

C11H20FN — CID 138652436

IUPAC1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine
SMILES[H]/N=C(\CC)C1C[C@@H](C)CC(C)C1F
InChIInChI=1S/C11H20FN/c1-4-10(13)9-6-7(2)5-8(3)11(9)12/h7-9,11,13H,4-6H2,1-3H3/b13-10+/t7-,8?,9?,11?/m0/s1
InChIKeyQDIIQLCGQAXQJN-LDLBABQGSA-N
MW185.29 g/mol
LogP3.44
Rot. Bonds2

About 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine

1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine (PubChem CID 138652436) has the molecular formula C11H20FN and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine.

Molecular Properties

Compound Name1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine
PubChem CID138652436
Molecular FormulaC11H20FN
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine
SMILES[H]/N=C(\CC)C1C[C@@H](C)CC(C)C1F
InChIInChI=1S/C11H20FN/c1-4-10(13)9-6-7(2)5-8(3)11(9)12/h7-9,11,13H,4-6H2,1-3H3/b13-10+/t7-,8?,9?,11?/m0/s1
InChIKeyQDIIQLCGQAXQJN-LDLBABQGSA-N
XLogP3.44
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine?
The IUPAC name of 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine (CID 138652436) is 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine.
What is the SMILES notation for 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine?
The canonical SMILES for 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine is [H]/N=C(\CC)C1C[C@@H](C)CC(C)C1F.
What is the InChIKey of 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine?
The InChIKey is QDIIQLCGQAXQJN-LDLBABQGSA-N. The full InChI is InChI=1S/C11H20FN/c1-4-10(13)9-6-7(2)5-8(3)11(9)12/h7-9,11,13H,4-6H2,1-3H3/b13-10+/t7-,8?,9?,11?/m0/s1.
What are the key properties of 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine?
1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine has a molecular weight of 185.29 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-fluoro-3,5-dimethylcyclohexyl]propan-1-imine is sourced from PubChem (CID 138652436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).