2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile

C15H12F2N2OS — CID 81296342

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C15H12F2N2OS/c1-20-11-7-6-10(9-18)13(8-11)19-12-4-2-3-5-14(12)21-15(16)17/h2-8,15,19H,1H3
InChIKeyNDRQBTSIDIHDPV-UHFFFAOYSA-N
MW306.34 g/mol
LogP4.63
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile

2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile (PubChem CID 81296342) has the molecular formula C15H12F2N2OS and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
PubChem CID81296342
Molecular FormulaC15H12F2N2OS
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C15H12F2N2OS/c1-20-11-7-6-10(9-18)13(8-11)19-12-4-2-3-5-14(12)21-15(16)17/h2-8,15,19H,1H3
InChIKeyNDRQBTSIDIHDPV-UHFFFAOYSA-N
XLogP4.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
CID 107926868
2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
4-methoxy-2-(2,4,6-trifluoroanilino)benzonitrile
CID 81306553
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
CID 43518077
2-(4-methoxy-2-methylanilino)-4-methylbenzonitrile
CID 62870994
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
CID 81299578
2-(2-chloro-4-iodoanilino)-4-methoxybenzonitrile
CID 107606692
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile (CID 81296342) is 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile is COc1ccc(C#N)c(Nc2ccccc2SC(F)F)c1.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile?
The InChIKey is NDRQBTSIDIHDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2OS/c1-20-11-7-6-10(9-18)13(8-11)19-12-4-2-3-5-14(12)21-15(16)17/h2-8,15,19H,1H3.
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile?
2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile has a molecular weight of 306.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile is sourced from PubChem (CID 81296342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).