1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene

C9H7BrF2 — CID 165465404

IUPAC1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene
SMILESFC(F)c1ccc(/C=C/Br)cc1
InChIInChI=1S/C9H7BrF2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-6,9H/b6-5+
InChIKeyXTVVSZGJFHNUGW-AATRIKPKSA-N
MW233.06 g/mol
LogP3.99
Rot. Bonds2

About 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene

1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene (PubChem CID 165465404) has the molecular formula C9H7BrF2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene
PubChem CID165465404
Molecular FormulaC9H7BrF2
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene
SMILESFC(F)c1ccc(/C=C/Br)cc1
InChIInChI=1S/C9H7BrF2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-6,9H/b6-5+
InChIKeyXTVVSZGJFHNUGW-AATRIKPKSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene?
The IUPAC name of 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene (CID 165465404) is 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene?
The canonical SMILES for 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene is FC(F)c1ccc(/C=C/Br)cc1.
What is the InChIKey of 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene?
The InChIKey is XTVVSZGJFHNUGW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7BrF2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-6,9H/b6-5+.
What are the key properties of 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene?
1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene has a molecular weight of 233.06 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromoethenyl]-4-(difluoromethyl)benzene is sourced from PubChem (CID 165465404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).