4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline

C14H13F2NOS — CID 43299193

IUPAC4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2OC(F)F)cc1
InChIInChI=1S/C14H13F2NOS/c15-14(16)18-13-4-2-1-3-10(13)9-19-12-7-5-11(17)6-8-12/h1-8,14H,9,17H2
InChIKeyMJGRPORWDIKPPF-UHFFFAOYSA-N
MW281.33 g/mol
LogP4.16
Rot. Bonds5

About 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline

4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 43299193) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID43299193
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccccc2OC(F)F)cc1
InChIInChI=1S/C14H13F2NOS/c15-14(16)18-13-4-2-1-3-10(13)9-19-12-7-5-11(17)6-8-12/h1-8,14H,9,17H2
InChIKeyMJGRPORWDIKPPF-UHFFFAOYSA-N
XLogP4.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79130546
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
CID 22831334
4-[2-(difluoromethoxy)phenyl]butan-1-amine
CID 117306539
2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062319
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 43352306
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
CID 103288221
5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 24604318
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
1-(difluoromethoxy)-2-(2,2-dimethylbutyl)benzene
CID 21025673

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline (CID 43299193) is 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2ccccc2OC(F)F)cc1.
What is the InChIKey of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is MJGRPORWDIKPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c15-14(16)18-13-4-2-1-3-10(13)9-19-12-7-5-11(17)6-8-12/h1-8,14H,9,17H2.
What are the key properties of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline?
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 281.33 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 43299193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).