(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid

C13H7BrF2O2S — CID 107615051

IUPAC(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H7BrF2O2S/c14-9-6-10(15)8(5-11(9)16)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18)/b4-2+
InChIKeyDYQQRGLXXFAUKM-DUXPYHPUSA-N
MW345.16 g/mol
LogP4.55
Rot. Bonds3

About (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 107615051) has the molecular formula C13H7BrF2O2S and a molecular weight of 345.16 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID107615051
Molecular FormulaC13H7BrF2O2S
Molecular Weight345.16 g/mol
Exact Mass343.93
IUPAC Name(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2cc(F)c(Br)cc2F)s1
InChIInChI=1S/C13H7BrF2O2S/c14-9-6-10(15)8(5-11(9)16)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18)/b4-2+
InChIKeyDYQQRGLXXFAUKM-DUXPYHPUSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(5-bromo-2-fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43555989
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
(E)-3-[5-(3,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331633
3-[5-(3-fluoro-5-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 79050471
3-[5-[2-chloro-4-(trifluoromethyl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 77004154
(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331640
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
CID 89291959
CID 89291959
3-[5-(3-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 53412007
5-(2,5-difluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 103586904
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-methoxy-N-methylprop-2-enamide
CID 47153642
3-(5-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 107615051) is (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2cc(F)c(Br)cc2F)s1.
What is the InChIKey of (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DYQQRGLXXFAUKM-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H7BrF2O2S/c14-9-6-10(15)8(5-11(9)16)12-3-1-7(19-12)2-4-13(17)18/h1-6H,(H,17,18)/b4-2+.
What are the key properties of (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 345.16 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107615051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).