4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid

C10H7BrF2O2 — CID 170484611

IUPAC4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C10H7BrF2O2/c11-6-4-8(12)7(9(13)5-6)2-1-3-10(14)15/h1-2,4-5H,3H2,(H,14,15)
InChIKeyATTYITXKKCDIBH-UHFFFAOYSA-N
MW277.06 g/mol
LogP3.22
Rot. Bonds3

About 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid

4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid (PubChem CID 170484611) has the molecular formula C10H7BrF2O2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
PubChem CID170484611
Molecular FormulaC10H7BrF2O2
Molecular Weight277.06 g/mol
Exact Mass275.96
IUPAC Name4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C10H7BrF2O2/c11-6-4-8(12)7(9(13)5-6)2-1-3-10(14)15/h1-2,4-5H,3H2,(H,14,15)
InChIKeyATTYITXKKCDIBH-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376
(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
CID 159725762
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
4-(5-bromo-3-pyridinyl)but-3-enoic acid
CID 170484556
4-(4-ethoxy-4-oxobut-1-enyl)-3,5-difluorobenzoic acid
CID 170796683
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
methyl 3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoate
CID 76724920
3-(4-bromo-2,6-difluorophenyl)-2-methoxyprop-2-enoic acid
CID 69067420

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid?
The IUPAC name of 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid (CID 170484611) is 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid is O=C(O)CC=Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid?
The InChIKey is ATTYITXKKCDIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O2/c11-6-4-8(12)7(9(13)5-6)2-1-3-10(14)15/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid?
4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid has a molecular weight of 277.06 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-difluorophenyl)but-3-enoic acid is sourced from PubChem (CID 170484611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).