2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide

C12H12F2N2O2 — CID 115173225

IUPAC2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cc(F)c(CN(C)C(=O)CC#N)cc1F
InChIInChI=1S/C12H12F2N2O2/c1-16(12(17)3-4-15)7-8-5-10(14)11(18-2)6-9(8)13/h5-6H,3,7H2,1-2H3
InChIKeyVVSVTZQPSAZMDH-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.85
Rot. Bonds4

About 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide

2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 115173225) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID115173225
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1cc(F)c(CN(C)C(=O)CC#N)cc1F
InChIInChI=1S/C12H12F2N2O2/c1-16(12(17)3-4-15)7-8-5-10(14)11(18-2)6-9(8)13/h5-6H,3,7H2,1-2H3
InChIKeyVVSVTZQPSAZMDH-UHFFFAOYSA-N
XLogP1.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methyl-2-oxopropanamide
CID 115175825
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173174
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 82131783
2-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylacetamide
CID 115173226
2-amino-N-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-N-methylacetamide
CID 115151774
2-cyano-N-[2-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 115173346
1-[2-(2,5-difluoro-4-methoxyphenyl)ethyl]-1-methylurea
CID 115168702
N-(bromomethyl)-1-(2,5-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 115262117
[(2,5-difluoro-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228148
2-(2,5-difluoro-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847504
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide (CID 115173225) is 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide is COc1cc(F)c(CN(C)C(=O)CC#N)cc1F.
What is the InChIKey of 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is VVSVTZQPSAZMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-16(12(17)3-4-15)7-8-5-10(14)11(18-2)6-9(8)13/h5-6H,3,7H2,1-2H3.
What are the key properties of 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide?
2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 254.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(2,5-difluoro-4-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 115173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).