4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile

C13H4BrF4N — CID 139087376

IUPAC4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C13H4BrF4N/c14-7-3-1-6(2-4-7)9-12(17)10(15)8(5-19)11(16)13(9)18/h1-4H
InChIKeyFKMJBKJRGUOIKE-UHFFFAOYSA-N
MW330.08 g/mol
LogP4.54
Rot. Bonds1

About 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile

4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 139087376) has the molecular formula C13H4BrF4N and a molecular weight of 330.08 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile
PubChem CID139087376
Molecular FormulaC13H4BrF4N
Molecular Weight330.08 g/mol
Exact Mass328.95
IUPAC Name4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccc(Br)cc2)c(F)c1F
InChIInChI=1S/C13H4BrF4N/c14-7-3-1-6(2-4-7)9-12(17)10(15)8(5-19)11(16)13(9)18/h1-4H
InChIKeyFKMJBKJRGUOIKE-UHFFFAOYSA-N
XLogP4.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile (CID 139087376) is 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(-c2ccc(Br)cc2)c(F)c1F.
What is the InChIKey of 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is FKMJBKJRGUOIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4BrF4N/c14-7-3-1-6(2-4-7)9-12(17)10(15)8(5-19)11(16)13(9)18/h1-4H.
What are the key properties of 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile?
4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 330.08 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 139087376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).