methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate

C12H10BrF3O2 — CID 141258063

IUPACmethyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate
SMILESCOC(=O)C(/C=C\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H10BrF3O2/c1-18-11(17)10(12(14,15)16)7-4-8-2-5-9(13)6-3-8/h2-7,10H,1H3/b7-4-
InChIKeyAVVKQVWDCFFGQL-DAXSKMNVSA-N
MW323.11 g/mol
LogP3.81
Rot. Bonds3

About methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate

methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate (PubChem CID 141258063) has the molecular formula C12H10BrF3O2 and a molecular weight of 323.11 g/mol. Its IUPAC name is methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate
PubChem CID141258063
Molecular FormulaC12H10BrF3O2
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Namemethyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate
SMILESCOC(=O)C(/C=C\c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H10BrF3O2/c1-18-11(17)10(12(14,15)16)7-4-8-2-5-9(13)6-3-8/h2-7,10H,1H3/b7-4-
InChIKeyAVVKQVWDCFFGQL-DAXSKMNVSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate (CID 141258063) is methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate is COC(=O)C(/C=C\c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate?
The InChIKey is AVVKQVWDCFFGQL-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H10BrF3O2/c1-18-11(17)10(12(14,15)16)7-4-8-2-5-9(13)6-3-8/h2-7,10H,1H3/b7-4-.
What are the key properties of methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate?
methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate has a molecular weight of 323.11 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-bromophenyl)-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 141258063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).