2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile

C16H14BrFN2 — CID 82964693

IUPAC2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
SMILESCc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H14BrFN2/c1-11-4-3-5-13(8-11)20-16(2,10-19)14-9-12(17)6-7-15(14)18/h3-9,20H,1-2H3
InChIKeyANINLWSIZLUGOM-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.75
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile

2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile (PubChem CID 82964693) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
PubChem CID82964693
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
SMILESCc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1
InChIInChI=1S/C16H14BrFN2/c1-11-4-3-5-13(8-11)20-16(2,10-19)14-9-12(17)6-7-15(14)18/h3-9,20H,1-2H3
InChIKeyANINLWSIZLUGOM-UHFFFAOYSA-N
XLogP4.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 82963424
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
CID 82966921
2-methyl-2-(3-methylanilino)propanenitrile
CID 60719838
2-(5-bromo-2-fluorophenyl)-2-(3-chloroanilino)propan-1-ol
CID 82972810
2-(3-bromoanilino)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 60990280
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-(4-bromo-2-fluorophenyl)-2-(3-methylanilino)acetonitrile
CID 54886740
2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
CID 82964522
1-(3-methylanilino)ethane-1,1-diol
CID 54318921
2-(3-bromoanilino)-3-(4-fluorophenyl)-2-methylpropanenitrile
CID 114831825
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-methylaniline
CID 9060487
2-(3-bromoanilino)-3-hydroxy-2-methylpropanenitrile
CID 130509135

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile (CID 82964693) is 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile is Cc1cccc(NC(C)(C#N)c2cc(Br)ccc2F)c1.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile?
The InChIKey is ANINLWSIZLUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-11-4-3-5-13(8-11)20-16(2,10-19)14-9-12(17)6-7-15(14)18/h3-9,20H,1-2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile?
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile has a molecular weight of 333.20 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile is sourced from PubChem (CID 82964693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).