3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile

C14H11F2N3S — CID 43518077

IUPAC3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2SC(F)F)c(N)c1
InChIInChI=1S/C14H11F2N3S/c15-14(16)20-13-4-2-1-3-12(13)19-11-6-5-9(8-17)7-10(11)18/h1-7,14,19H,18H2
InChIKeyWXYRMWYHJPLVHI-UHFFFAOYSA-N
MW291.33 g/mol
LogP4.20
Rot. Bonds4

About 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile

3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile (PubChem CID 43518077) has the molecular formula C14H11F2N3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
PubChem CID43518077
Molecular FormulaC14H11F2N3S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
SMILESN#Cc1ccc(Nc2ccccc2SC(F)F)c(N)c1
InChIInChI=1S/C14H11F2N3S/c15-14(16)20-13-4-2-1-3-12(13)19-11-6-5-9(8-17)7-10(11)18/h1-7,14,19H,18H2
InChIKeyWXYRMWYHJPLVHI-UHFFFAOYSA-N
XLogP4.20
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-phenylsulfanylanilino)benzonitrile
CID 100656068
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
CID 102814926
2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
CID 107926868
3-amino-4-(2,6-difluoroanilino)benzonitrile
CID 43518142
methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
3-amino-4-(4-bromoanilino)benzonitrile
CID 43518114
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
[2-(difluoromethylsulfanyl)phenyl]cyanamide
CID 62483070
2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
CID 81296342
3-amino-4-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103584481

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile?
The IUPAC name of 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile (CID 43518077) is 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile is N#Cc1ccc(Nc2ccccc2SC(F)F)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile?
The InChIKey is WXYRMWYHJPLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3S/c15-14(16)20-13-4-2-1-3-12(13)19-11-6-5-9(8-17)7-10(11)18/h1-7,14,19H,18H2.
What are the key properties of 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile?
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile has a molecular weight of 291.33 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile is sourced from PubChem (CID 43518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).