(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C14H10BrFOS — CID 127036672

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C14H10BrFOS/c1-9-2-7-14(18-9)13(17)6-4-10-3-5-12(16)11(15)8-10/h2-8H,1H3/b6-4+
InChIKeyRWOGWBDZVMFWMV-GQCTYLIASA-N
MW325.20 g/mol
LogP4.85
Rot. Bonds3

About (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 127036672) has the molecular formula C14H10BrFOS and a molecular weight of 325.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID127036672
Molecular FormulaC14H10BrFOS
Molecular Weight325.20 g/mol
Exact Mass323.96
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)s1
InChIInChI=1S/C14H10BrFOS/c1-9-2-7-14(18-9)13(17)6-4-10-3-5-12(16)11(15)8-10/h2-8H,1H3/b6-4+
InChIKeyRWOGWBDZVMFWMV-GQCTYLIASA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 54.85
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-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 127036672) is (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)s1.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is RWOGWBDZVMFWMV-GQCTYLIASA-N. The full InChI is InChI=1S/C14H10BrFOS/c1-9-2-7-14(18-9)13(17)6-4-10-3-5-12(16)11(15)8-10/h2-8H,1H3/b6-4+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 325.20 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 127036672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).