2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile

C12H12BrF2N — CID 118802588

IUPAC2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)F)cc1CCCBr
InChIInChI=1S/C12H12BrF2N/c13-6-1-2-10-8-11(12(14)15)4-3-9(10)5-7-16/h3-4,8,12H,1-2,5-6H2
InChIKeyYZDMZEJFZLJBRP-UHFFFAOYSA-N
MW288.14 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile

2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile (PubChem CID 118802588) has the molecular formula C12H12BrF2N and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile
PubChem CID118802588
Molecular FormulaC12H12BrF2N
Molecular Weight288.14 g/mol
Exact Mass287.01
IUPAC Name2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C(F)F)cc1CCCBr
InChIInChI=1S/C12H12BrF2N/c13-6-1-2-10-8-11(12(14)15)4-3-9(10)5-7-16/h3-4,8,12H,1-2,5-6H2
InChIKeyYZDMZEJFZLJBRP-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile (CID 118802588) is 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile is N#CCc1ccc(C(F)F)cc1CCCBr.
What is the InChIKey of 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile?
The InChIKey is YZDMZEJFZLJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N/c13-6-1-2-10-8-11(12(14)15)4-3-9(10)5-7-16/h3-4,8,12H,1-2,5-6H2.
What are the key properties of 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile?
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile has a molecular weight of 288.14 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 118802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).