2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile

C15H11BrF2N2 — CID 141259879

IUPAC2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile
SMILESN#CC(Nc1ccc(Br)cc1)(c1ccccc1)C(F)F
InChIInChI=1S/C15H11BrF2N2/c16-12-6-8-13(9-7-12)20-15(10-19,14(17)18)11-4-2-1-3-5-11/h1-9,14,20H
InChIKeyKSXPFKGLPUBQNC-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.55
Rot. Bonds4

About 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile

2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile (PubChem CID 141259879) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile
PubChem CID141259879
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile
SMILESN#CC(Nc1ccc(Br)cc1)(c1ccccc1)C(F)F
InChIInChI=1S/C15H11BrF2N2/c16-12-6-8-13(9-7-12)20-15(10-19,14(17)18)11-4-2-1-3-5-11/h1-9,14,20H
InChIKeyKSXPFKGLPUBQNC-UHFFFAOYSA-N
XLogP4.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile?
The IUPAC name of 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile (CID 141259879) is 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile.
What is the SMILES notation for 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile?
The canonical SMILES for 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile is N#CC(Nc1ccc(Br)cc1)(c1ccccc1)C(F)F.
What is the InChIKey of 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile?
The InChIKey is KSXPFKGLPUBQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-12-6-8-13(9-7-12)20-15(10-19,14(17)18)11-4-2-1-3-5-11/h1-9,14,20H.
What are the key properties of 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile?
2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile has a molecular weight of 337.17 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-3,3-difluoro-2-phenylpropanenitrile is sourced from PubChem (CID 141259879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).