4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline

C14H12F3NOS — CID 43303490

IUPAC4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2ccccc2OC(F)F)c(F)c1
InChIInChI=1S/C14H12F3NOS/c15-11-7-10(18)5-6-13(11)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2
InChIKeyLCHALYMWVDKMRF-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.30
Rot. Bonds5

About 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline

4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline (PubChem CID 43303490) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
PubChem CID43303490
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2ccccc2OC(F)F)c(F)c1
InChIInChI=1S/C14H12F3NOS/c15-11-7-10(18)5-6-13(11)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2
InChIKeyLCHALYMWVDKMRF-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

2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-fluoroaniline
CID 43304039
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299193
3-bromo-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylsulfanyl]aniline
CID 82838735
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
2-[(2-chlorophenyl)methylsulfanyl]-4-(difluoromethoxy)-5-fluoroaniline
CID 103288221
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline (CID 43303490) is 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2ccccc2OC(F)F)c(F)c1.
What is the InChIKey of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline?
The InChIKey is LCHALYMWVDKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-11-7-10(18)5-6-13(11)20-8-9-3-1-2-4-12(9)19-14(16)17/h1-7,14H,8,18H2.
What are the key properties of 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline?
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-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 4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).