2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline

C14H11ClF3NOS — CID 103288221

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1SCc1ccccc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-9-4-2-1-3-8(9)7-21-13-6-12(20-14(17)18)10(16)5-11(13)19/h1-6,14H,7,19H2
InChIKeyIZQAVGMGBIQWGK-UHFFFAOYSA-N
MW333.76 g/mol
LogP4.95
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline

2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline (PubChem CID 103288221) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
PubChem CID103288221
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1SCc1ccccc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-9-4-2-1-3-8(9)7-21-13-6-12(20-14(17)18)10(16)5-11(13)19/h1-6,14H,7,19H2
InChIKeyIZQAVGMGBIQWGK-UHFFFAOYSA-N
XLogP4.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 54.95
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

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
4-bromo-2-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79524669
2-N-(3-chloro-2-fluorophenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592041
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 79130546
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039
2-N-(3-chloro-2-methylphenyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63593804
2-(2-chlorophenyl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600005
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299193
2-(3-chloro-4-fluorophenoxy)-4-(difluoromethoxy)-5-fluoroaniline
CID 63879848
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline (CID 103288221) is 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)c(OC(F)F)cc1SCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is IZQAVGMGBIQWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c15-9-4-2-1-3-8(9)7-21-13-6-12(20-14(17)18)10(16)5-11(13)19/h1-6,14H,7,19H2.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline?
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 333.76 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 103288221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).