(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine

C10H18FN — CID 89318382

IUPAC(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine
SMILESCC1=C[C@@H](F)C([C@@H](C)N)C[C@H]1C
InChIInChI=1S/C10H18FN/c1-6-4-9(8(3)12)10(11)5-7(6)2/h5-6,8-10H,4,12H2,1-3H3/t6-,8-,9?,10-/m1/s1
InChIKeyAITFJTCNOBSOEA-JLRHVRHOSA-N
MW171.26 g/mol
LogP2.27
Rot. Bonds1

About (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine

(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine (PubChem CID 89318382) has the molecular formula C10H18FN and a molecular weight of 171.26 g/mol. Its IUPAC name is (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine
PubChem CID89318382
Molecular FormulaC10H18FN
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Name(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine
SMILESCC1=C[C@@H](F)C([C@@H](C)N)C[C@H]1C
InChIInChI=1S/C10H18FN/c1-6-4-9(8(3)12)10(11)5-7(6)2/h5-6,8-10H,4,12H2,1-3H3/t6-,8-,9?,10-/m1/s1
InChIKeyAITFJTCNOBSOEA-JLRHVRHOSA-N
XLogP2.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.27
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)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine?
The IUPAC name of (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine (CID 89318382) is (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine.
What is the SMILES notation for (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine?
The canonical SMILES for (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine is CC1=C[C@@H](F)C([C@@H](C)N)C[C@H]1C.
What is the InChIKey of (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine?
The InChIKey is AITFJTCNOBSOEA-JLRHVRHOSA-N. The full InChI is InChI=1S/C10H18FN/c1-6-4-9(8(3)12)10(11)5-7(6)2/h5-6,8-10H,4,12H2,1-3H3/t6-,8-,9?,10-/m1/s1.
What are the key properties of (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine?
(1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine has a molecular weight of 171.26 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,5R)-2-fluoro-4,5-dimethylcyclohex-3-en-1-yl]ethanamine is sourced from PubChem (CID 89318382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).