3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

C16H12BrFO — CID 78574149

IUPAC3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H12BrFO/c1-11-2-4-13(5-3-11)16(19)9-7-12-6-8-14(17)10-15(12)18/h2-10H,1H3
InChIKeyRSHAHPXELIGISD-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.79
Rot. Bonds3

About 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one

3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 78574149) has the molecular formula C16H12BrFO and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID78574149
Molecular FormulaC16H12BrFO
Molecular Weight319.17 g/mol
Exact Mass318.01
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H12BrFO/c1-11-2-4-13(5-3-11)16(19)9-7-12-6-8-14(17)10-15(12)18/h2-10H,1H3
InChIKeyRSHAHPXELIGISD-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(E)-3-(5-bromo-2-fluorophenyl)-1-(3-methylphenyl)prop-2-en-1-one
CID 19571082
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
(E)-3-(4-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
CID 8832402
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
2-[3-[(E)-3-(4-bromo-2-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448850
(E)-3-(2-fluoro-4-methylphenyl)-1-(6-methoxy-3-pyridinyl)prop-2-en-1-one
CID 87237188
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 78574149) is 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RSHAHPXELIGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO/c1-11-2-4-13(5-3-11)16(19)9-7-12-6-8-14(17)10-15(12)18/h2-10H,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one?
3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 319.17 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 78574149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).