(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane

C14H19FO — CID 10398640

IUPAC(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane
SMILESC=CCO/C=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2
InChIInChI=1S/C14H19FO/c1-2-3-16-9-13-11-4-10-5-12(13)8-14(15,6-10)7-11/h2,9-12H,1,3-8H2/b13-9-/t10?,11-,12+,14?/m0/s1
InChIKeyCAHLQDVMJFSMHT-JLHKFDSTSA-N
MW222.30 g/mol
LogP3.62
Rot. Bonds3

About (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane

(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane (PubChem CID 10398640) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane.

Molecular Properties

Compound Name(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane
PubChem CID10398640
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane
SMILESC=CCO/C=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2
InChIInChI=1S/C14H19FO/c1-2-3-16-9-13-11-4-10-5-12(13)8-14(15,6-10)7-11/h2,9-12H,1,3-8H2/b13-9-/t10?,11-,12+,14?/m0/s1
InChIKeyCAHLQDVMJFSMHT-JLHKFDSTSA-N
XLogP3.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane?
The IUPAC name of (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane (CID 10398640) is (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane.
What is the SMILES notation for (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane?
The canonical SMILES for (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane is C=CCO/C=C1\[C@@H]2CC3C[C@H]1CC(F)(C3)C2.
What is the InChIKey of (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane?
The InChIKey is CAHLQDVMJFSMHT-JLHKFDSTSA-N. The full InChI is InChI=1S/C14H19FO/c1-2-3-16-9-13-11-4-10-5-12(13)8-14(15,6-10)7-11/h2,9-12H,1,3-8H2/b13-9-/t10?,11-,12+,14?/m0/s1.
What are the key properties of (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane?
(3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane has a molecular weight of 222.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-fluoro-4-(prop-2-enoxymethylidene)adamantane is sourced from PubChem (CID 10398640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).