(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

C18H19FO — CID 46186906

IUPAC(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3F)[C@@H]21
InChIInChI=1S/C18H19FO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1
InChIKeyHHKOLNZOSYJQOI-XWIAVFTESA-N
MW270.35 g/mol
LogP4.94
Rot. Bonds2

About (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran

(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (PubChem CID 46186906) has the molecular formula C18H19FO and a molecular weight of 270.35 g/mol. Its IUPAC name is (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
PubChem CID46186906
Molecular FormulaC18H19FO
Molecular Weight270.35 g/mol
Exact Mass270.14
IUPAC Name(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran
SMILESC=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3F)[C@@H]21
InChIInChI=1S/C18H19FO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1
InChIKeyHHKOLNZOSYJQOI-XWIAVFTESA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
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,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The IUPAC name of (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran (CID 46186906) is (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran.
What is the SMILES notation for (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The canonical SMILES for (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3F)[C@@H]21.
What is the InChIKey of (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
The InChIKey is HHKOLNZOSYJQOI-XWIAVFTESA-N. The full InChI is InChI=1S/C18H19FO/c1-11(2)13-9-8-12(3)15-10-20-18(17(13)15)14-6-4-5-7-16(14)19/h4-8,10,13,17-18H,1,9H2,2-3H3/t13-,17-,18+/m1/s1.
What are the key properties of (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran?
(1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran has a molecular weight of 270.35 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-1-(2-fluorophenyl)-4-methyl-7-prop-1-en-2-yl-1,6,7,7a-tetrahydro-2-benzofuran is sourced from PubChem (CID 46186906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).