4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile

C14H8BrF2N — CID 167103476

IUPAC4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H8BrF2N/c1-8-4-9(7-18)2-3-10(8)11-5-14(17)12(15)6-13(11)16/h2-6H,1H3
InChIKeyYHMMIBWUUDCZFZ-UHFFFAOYSA-N
MW308.13 g/mol
LogP4.57
Rot. Bonds1

About 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile

4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile (PubChem CID 167103476) has the molecular formula C14H8BrF2N and a molecular weight of 308.13 g/mol. Its IUPAC name is 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
PubChem CID167103476
Molecular FormulaC14H8BrF2N
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1cc(F)c(Br)cc1F
InChIInChI=1S/C14H8BrF2N/c1-8-4-9(7-18)2-3-10(8)11-5-14(17)12(15)6-13(11)16/h2-6H,1H3
InChIKeyYHMMIBWUUDCZFZ-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 54.57
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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Related Compounds

4-(4-bromothiophen-3-yl)-3-methylbenzonitrile
CID 67254694
4-fluoro-3-methylbenzonitrile
CID 2779180
4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
3-(2-fluoro-4-methoxyphenyl)-4-methylbenzonitrile
CID 172914864
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
CID 172914863
4-[2-(4-bromo-2,5-difluorophenyl)ethynyl]benzonitrile
CID 139186214
4-[(4-bromo-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481636
4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
CID 102286290
4-amino-3-methylbenzonitrile
CID 7010316
1-bromo-2-fluoro-5-methyl-4-(4-methylphenyl)benzene
CID 164894591
4-(2,4-difluorophenyl)sulfanyl-3-methylbenzonitrile
CID 54934140
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile?
The IUPAC name of 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile (CID 167103476) is 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile?
The InChIKey is YHMMIBWUUDCZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2N/c1-8-4-9(7-18)2-3-10(8)11-5-14(17)12(15)6-13(11)16/h2-6H,1H3.
What are the key properties of 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile?
4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile has a molecular weight of 308.13 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,5-difluorophenyl)-3-methylbenzonitrile is sourced from PubChem (CID 167103476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).