(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one

C12H20FNO — CID 155237204

IUPAC(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1CCCCCC1F
InChIInChI=1S/C12H20FNO/c1-14(2)9-8-12(15)10-6-4-3-5-7-11(10)13/h8-11H,3-7H2,1-2H3/b9-8+
InChIKeyXDALWIRVKKGINB-CMDGGOBGSA-N
MW213.30 g/mol
LogP2.55
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one (PubChem CID 155237204) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one
PubChem CID155237204
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)C1CCCCCC1F
InChIInChI=1S/C12H20FNO/c1-14(2)9-8-12(15)10-6-4-3-5-7-11(10)13/h8-11H,3-7H2,1-2H3/b9-8+
InChIKeyXDALWIRVKKGINB-CMDGGOBGSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one (CID 155237204) is (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one is CN(C)/C=C/C(=O)C1CCCCCC1F.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one?
The InChIKey is XDALWIRVKKGINB-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H20FNO/c1-14(2)9-8-12(15)10-6-4-3-5-7-11(10)13/h8-11H,3-7H2,1-2H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2-fluorocycloheptyl)prop-2-en-1-one is sourced from PubChem (CID 155237204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).