(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide

C13H14FNO2 — CID 67840484

IUPAC(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide
SMILESCC1(C)C/C(=C\C(N)=O)c2ccc(F)cc2O1
InChIInChI=1S/C13H14FNO2/c1-13(2)7-8(5-12(15)16)10-4-3-9(14)6-11(10)17-13/h3-6H,7H2,1-2H3,(H2,15,16)/b8-5+
InChIKeyBXEDRTNWORPVAF-VMPITWQZSA-N
MW235.26 g/mol
LogP2.26
Rot. Bonds1

About (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide

(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide (PubChem CID 67840484) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide
PubChem CID67840484
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide
SMILESCC1(C)C/C(=C\C(N)=O)c2ccc(F)cc2O1
InChIInChI=1S/C13H14FNO2/c1-13(2)7-8(5-12(15)16)10-4-3-9(14)6-11(10)17-13/h3-6H,7H2,1-2H3,(H2,15,16)/b8-5+
InChIKeyBXEDRTNWORPVAF-VMPITWQZSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
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 (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide?
The IUPAC name of (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide (CID 67840484) is (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide.
What is the SMILES notation for (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide?
The canonical SMILES for (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide is CC1(C)C/C(=C\C(N)=O)c2ccc(F)cc2O1.
What is the InChIKey of (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide?
The InChIKey is BXEDRTNWORPVAF-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2)7-8(5-12(15)16)10-4-3-9(14)6-11(10)17-13/h3-6H,7H2,1-2H3,(H2,15,16)/b8-5+.
What are the key properties of (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide?
(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide has a molecular weight of 235.26 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide is sourced from PubChem (CID 67840484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).