2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile

C13H16F2N2O — CID 115129623

IUPAC2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCOc1cc(F)c(CCNC(C)(C)C#N)cc1F
InChIInChI=1S/C13H16F2N2O/c1-13(2,8-16)17-5-4-9-6-11(15)12(18-3)7-10(9)14/h6-7,17H,4-5H2,1-3H3
InChIKeyFJGACOPHVOBBPG-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.41
Rot. Bonds5

About 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile

2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile (PubChem CID 115129623) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
PubChem CID115129623
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile
SMILESCOc1cc(F)c(CCNC(C)(C)C#N)cc1F
InChIInChI=1S/C13H16F2N2O/c1-13(2,8-16)17-5-4-9-6-11(15)12(18-3)7-10(9)14/h6-7,17H,4-5H2,1-3H3
InChIKeyFJGACOPHVOBBPG-UHFFFAOYSA-N
XLogP2.41
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560
2-(2,5-difluoro-4-methoxyphenyl)ethylcarbamic acid
CID 115171185
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetaldehyde
CID 115223282
1-(2,5-difluoro-4-methoxyphenyl)-2-methylpropan-2-amine
CID 82648003
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]acetic acid
CID 112518457
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115131971
1-amino-3-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]urea
CID 115192963
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
3-[(2,5-difluoro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115134092

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile (CID 115129623) is 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile is COc1cc(F)c(CCNC(C)(C)C#N)cc1F.
What is the InChIKey of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
The InChIKey is FJGACOPHVOBBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-13(2,8-16)17-5-4-9-6-11(15)12(18-3)7-10(9)14/h6-7,17H,4-5H2,1-3H3.
What are the key properties of 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile?
2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile has a molecular weight of 254.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluoro-4-methoxyphenyl)ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).