2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile

C17H16BrFN2 — CID 43674318

IUPAC2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H16BrFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3
InChIKeyLIEPAEYSCANFDO-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.00
Rot. Bonds4

About 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile

2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile (PubChem CID 43674318) has the molecular formula C17H16BrFN2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
PubChem CID43674318
Molecular FormulaC17H16BrFN2
Molecular Weight347.23 g/mol
Exact Mass346.05
IUPAC Name2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(NCc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H16BrFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3
InChIKeyLIEPAEYSCANFDO-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
2-[4-[(5-chloro-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 114841599
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
5-[(5-bromo-2-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839971
[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
CID 115499190
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 43245814
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(5-bromo-2-fluorophenyl)methyl]-5-tert-butylpyridin-2-amine
CID 107874557
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile (CID 43674318) is 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCc2cc(Br)ccc2F)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
The InChIKey is LIEPAEYSCANFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2/c1-17(2,11-20)13-3-6-15(7-4-13)21-10-12-9-14(18)5-8-16(12)19/h3-9,21H,10H2,1-2H3.
What are the key properties of 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile?
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile has a molecular weight of 347.23 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 43674318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).