1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol

C13H9BrF2OS — CID 165020331

IUPAC1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(F)(F)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H9BrF2OS/c1-8(17)9-2-4-10(5-3-9)13(15,16)11-6-7-12(14)18-11/h2-7,17H,1H2
InChIKeyQFVWVINXMWQSRM-UHFFFAOYSA-N
MW331.18 g/mol
LogP5.18
Rot. Bonds3

About 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol

1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol (PubChem CID 165020331) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol.

Molecular Properties

Compound Name1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol
PubChem CID165020331
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(F)(F)c2ccc(Br)s2)cc1
InChIInChI=1S/C13H9BrF2OS/c1-8(17)9-2-4-10(5-3-9)13(15,16)11-6-7-12(14)18-11/h2-7,17H,1H2
InChIKeyQFVWVINXMWQSRM-UHFFFAOYSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.18
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol?
The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol (CID 165020331) is 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol.
What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol?
The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol is C=C(O)c1ccc(C(F)(F)c2ccc(Br)s2)cc1.
What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol?
The InChIKey is QFVWVINXMWQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c1-8(17)9-2-4-10(5-3-9)13(15,16)11-6-7-12(14)18-11/h2-7,17H,1H2.
What are the key properties of 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol?
1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol has a molecular weight of 331.18 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromothiophen-2-yl)-difluoromethyl]phenyl]ethenol is sourced from PubChem (CID 165020331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).