(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide

C15H19BrFNO2 — CID 54607804

IUPAC(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
SMILESBr.CC(=O)/C(=C\c1ccccc1F)C(=O)CCN(C)C
InChIInChI=1S/C15H18FNO2.BrH/c1-11(18)13(15(19)8-9-17(2)3)10-12-6-4-5-7-14(12)16;/h4-7,10H,8-9H2,1-3H3;1H/b13-10+;
InChIKeyKDUSQSITXYUNFN-RSGUCCNWSA-N
MW344.22 g/mol
LogP2.90
Rot. Bonds6

About (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide

(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide (PubChem CID 54607804) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide.

Molecular Properties

Compound Name(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
PubChem CID54607804
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide
SMILESBr.CC(=O)/C(=C\c1ccccc1F)C(=O)CCN(C)C
InChIInChI=1S/C15H18FNO2.BrH/c1-11(18)13(15(19)8-9-17(2)3)10-12-6-4-5-7-14(12)16;/h4-7,10H,8-9H2,1-3H3;1H/b13-10+;
InChIKeyKDUSQSITXYUNFN-RSGUCCNWSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-benzylidene-6-(dimethylamino)hexane-2,4-dione
CID 6378193
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione;hydrobromide
CID 54608710
(3E)-3-[[4-[(E)-2-acetyl-5-(dimethylamino)-3-oxopent-1-enyl]phenyl]methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 5477839
(3Z)-3-[(4-chlorophenyl)methylidene]-6-(dimethylamino)hexane-2,4-dione
CID 6249907
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
4-benzylidene-1,7-bis(dimethylamino)heptane-3,5-dione;hydrochloride
CID 54611069
prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
1,7-bis(dimethylamino)-4-[(4-methylphenyl)methylidene]heptane-3,5-dione;hydrochloride
CID 54607722
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine
CID 157438694
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54559170

Frequently Asked Questions

What is the IUPAC name of (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide?
The IUPAC name of (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide (CID 54607804) is (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide.
What is the SMILES notation for (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide?
The canonical SMILES for (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide is Br.CC(=O)/C(=C\c1ccccc1F)C(=O)CCN(C)C.
What is the InChIKey of (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide?
The InChIKey is KDUSQSITXYUNFN-RSGUCCNWSA-N. The full InChI is InChI=1S/C15H18FNO2.BrH/c1-11(18)13(15(19)8-9-17(2)3)10-12-6-4-5-7-14(12)16;/h4-7,10H,8-9H2,1-3H3;1H/b13-10+;.
What are the key properties of (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide?
(3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide has a molecular weight of 344.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-(dimethylamino)-3-[(2-fluorophenyl)methylidene]hexane-2,4-dione;hydrobromide is sourced from PubChem (CID 54607804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).