2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline

C14H12F3NOS — CID 43304039

IUPAC2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1ccccc1OC(F)F
InChIInChI=1S/C14H12F3NOS/c15-10-5-6-13(11(18)7-10)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2
InChIKeyWVBKPBFXRIGGRD-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.30
Rot. Bonds5

About 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline (PubChem CID 43304039) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
PubChem CID43304039
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
SMILESNc1cc(F)ccc1SCc1ccccc1OC(F)F
InChIInChI=1S/C14H12F3NOS/c15-10-5-6-13(11(18)7-10)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2
InChIKeyWVBKPBFXRIGGRD-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.30
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-ethoxyphenyl)methylsulfanyl]-5-fluoroaniline
CID 43303935
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299193
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
CID 103288221
5-fluoro-2-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 64767853
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702
2-[(2-chloro-3-pyridinyl)methylsulfanyl]-5-fluoroaniline
CID 62470374
5-fluoro-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 43304284
5-fluoro-2-(2-phenylsulfanylethylsulfanyl)aniline
CID 79222282
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-fluoro-2-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43304406

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline (CID 43304039) is 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline is Nc1cc(F)ccc1SCc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline?
The InChIKey is WVBKPBFXRIGGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-10-5-6-13(11(18)7-10)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2.
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline?
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline has a molecular weight of 299.32 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).