(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C16H19F — CID 122525695

IUPAC(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(Cc3cccc(F)c3)[C@@H]1C2
InChIInChI=1S/C16H19F/c1-16(2)13-7-6-12(15(16)10-13)8-11-4-3-5-14(17)9-11/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyMAVPAFIHFCPBNE-ZFWWWQNUSA-N
MW230.33 g/mol
LogP4.36
Rot. Bonds2

About (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 122525695) has the molecular formula C16H19F and a molecular weight of 230.33 g/mol. Its IUPAC name is (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID122525695
Molecular FormulaC16H19F
Molecular Weight230.33 g/mol
Exact Mass230.15
IUPAC Name(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCC1(C)[C@H]2CC=C(Cc3cccc(F)c3)[C@@H]1C2
InChIInChI=1S/C16H19F/c1-16(2)13-7-6-12(15(16)10-13)8-11-4-3-5-14(17)9-11/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyMAVPAFIHFCPBNE-ZFWWWQNUSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 122525695) is (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CC1(C)[C@H]2CC=C(Cc3cccc(F)c3)[C@@H]1C2.
What is the InChIKey of (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is MAVPAFIHFCPBNE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H19F/c1-16(2)13-7-6-12(15(16)10-13)8-11-4-3-5-14(17)9-11/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 230.33 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-[(3-fluorophenyl)methyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 122525695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).