(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one

C12H14FNO2 — CID 122402137

IUPAC(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(F)ccc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14FNO2/c1-14(2)7-6-11(15)10-5-4-9(13)8-12(10)16-3/h4-8H,1-3H3/b7-6+
InChIKeyCDEJEYPRGWSYHB-VOTSOKGWSA-N
MW223.25 g/mol
LogP2.09
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one (PubChem CID 122402137) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one
PubChem CID122402137
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(F)ccc1C(=O)/C=C/N(C)C
InChIInChI=1S/C12H14FNO2/c1-14(2)7-6-11(15)10-5-4-9(13)8-12(10)16-3/h4-8H,1-3H3/b7-6+
InChIKeyCDEJEYPRGWSYHB-VOTSOKGWSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one (CID 122402137) is (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one is COc1cc(F)ccc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is CDEJEYPRGWSYHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-14(2)7-6-11(15)10-5-4-9(13)8-12(10)16-3/h4-8H,1-3H3/b7-6+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 223.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).