3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile

C15H11BrF2N2 — CID 107789820

IUPAC3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H11BrF2N2/c16-13-8-11(9-19)6-7-14(13)20-10-15(17,18)12-4-2-1-3-5-12/h1-8,20H,10H2
InChIKeyYROIVMDUCRBCNX-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.52
Rot. Bonds4

About 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile

3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile (PubChem CID 107789820) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
PubChem CID107789820
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1ccc(NCC(F)(F)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H11BrF2N2/c16-13-8-11(9-19)6-7-14(13)20-10-15(17,18)12-4-2-1-3-5-12/h1-8,20H,10H2
InChIKeyYROIVMDUCRBCNX-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59007281
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2-bromo-N,4-dimethylaniline
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CID 20607390
3,5-Difluoro-4-[2-(4-fluorophenyl)ethylamino]benzonitrile
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CID 4458488
N-Benzyl-2-bromoaniline
CID 10084034
N-[1-(3-bromophenyl)ethyl]aniline
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4-[(5-Bromo-2-fluorophenyl)methylamino]benzonitrile
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CID 28424084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile (CID 107789820) is 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile is N#Cc1ccc(NCC(F)(F)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile?
The InChIKey is YROIVMDUCRBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c16-13-8-11(9-19)6-7-14(13)20-10-15(17,18)12-4-2-1-3-5-12/h1-8,20H,10H2.
What are the key properties of 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile?
3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,2-difluoro-2-phenylethyl)amino]benzonitrile is sourced from PubChem (CID 107789820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).