(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one

C14H15FO — CID 5469550

IUPAC(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1CCCCC/C1=C\c1cccc(F)c1
InChIInChI=1S/C14H15FO/c15-13-7-4-5-11(10-13)9-12-6-2-1-3-8-14(12)16/h4-5,7,9-10H,1-3,6,8H2/b12-9+
InChIKeySBGXNYWOLDKUOX-FMIVXFBMSA-N
MW218.27 g/mol
LogP3.74
Rot. Bonds1

About (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one

(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one (PubChem CID 5469550) has the molecular formula C14H15FO and a molecular weight of 218.27 g/mol. Its IUPAC name is (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
PubChem CID5469550
Molecular FormulaC14H15FO
Molecular Weight218.27 g/mol
Exact Mass218.11
IUPAC Name(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
SMILESO=C1CCCCC/C1=C\c1cccc(F)c1
InChIInChI=1S/C14H15FO/c15-13-7-4-5-11(10-13)9-12-6-2-1-3-8-14(12)16/h4-5,7,9-10H,1-3,6,8H2/b12-9+
InChIKeySBGXNYWOLDKUOX-FMIVXFBMSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one?
The IUPAC name of (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one (CID 5469550) is (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one.
What is the SMILES notation for (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one?
The canonical SMILES for (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one is O=C1CCCCC/C1=C\c1cccc(F)c1.
What is the InChIKey of (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one?
The InChIKey is SBGXNYWOLDKUOX-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15FO/c15-13-7-4-5-11(10-13)9-12-6-2-1-3-8-14(12)16/h4-5,7,9-10H,1-3,6,8H2/b12-9+.
What are the key properties of (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one?
(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one has a molecular weight of 218.27 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one is sourced from PubChem (CID 5469550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).