[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine

C11H20FN — CID 170622229

IUPAC[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine
SMILESCCCC[C@]1(CN)C=CC[C@H](F)C1
InChIInChI=1S/C11H20FN/c1-2-3-6-11(9-13)7-4-5-10(12)8-11/h4,7,10H,2-3,5-6,8-9,13H2,1H3/t10-,11-/m0/s1
InChIKeyWXNHQDHETCLMNK-QWRGUYRKSA-N
MW185.29 g/mol
LogP2.81
Rot. Bonds4

About [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine

[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine (PubChem CID 170622229) has the molecular formula C11H20FN and a molecular weight of 185.29 g/mol. Its IUPAC name is [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine
PubChem CID170622229
Molecular FormulaC11H20FN
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine
SMILESCCCC[C@]1(CN)C=CC[C@H](F)C1
InChIInChI=1S/C11H20FN/c1-2-3-6-11(9-13)7-4-5-10(12)8-11/h4,7,10H,2-3,5-6,8-9,13H2,1H3/t10-,11-/m0/s1
InChIKeyWXNHQDHETCLMNK-QWRGUYRKSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine?
The IUPAC name of [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine (CID 170622229) is [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine.
What is the SMILES notation for [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine?
The canonical SMILES for [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine is CCCC[C@]1(CN)C=CC[C@H](F)C1.
What is the InChIKey of [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine?
The InChIKey is WXNHQDHETCLMNK-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H20FN/c1-2-3-6-11(9-13)7-4-5-10(12)8-11/h4,7,10H,2-3,5-6,8-9,13H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine?
[(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine has a molecular weight of 185.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-1-butyl-5-fluorocyclohex-2-en-1-yl]methanamine is sourced from PubChem (CID 170622229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).