2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline

C14H12F3NOS — CID 63592141

IUPAC2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1SCc1ccccc1
InChIInChI=1S/C14H12F3NOS/c15-10-6-11(18)13(7-12(10)19-14(16)17)20-8-9-4-2-1-3-5-9/h1-7,14H,8,18H2
InChIKeySYLWQNLEWABRKY-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.30
Rot. Bonds5

About 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline

2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline (PubChem CID 63592141) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline
PubChem CID63592141
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1SCc1ccccc1
InChIInChI=1S/C14H12F3NOS/c15-10-6-11(18)13(7-12(10)19-14(16)17)20-8-9-4-2-1-3-5-9/h1-7,14H,8,18H2
InChIKeySYLWQNLEWABRKY-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-Phenoxy-2-(trifluoromethylsulfonyl)aniline
CID 166444289
4-Methoxy-2-(phenylthio)benzenamine
CID 80457171
4-Methoxy-2-(methylthio)aniline
CID 11147966
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-Amino-5-phenylmethoxybenzenethiol
CID 15158837
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
2-(3,4-Difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45192302
2-(3-Fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45215744
5-Fluoro-4-heptoxy-2-propylsulfanylaniline
CID 12182363
3-Methyl-4-(4-((trifluoromethyl)thio)phenoxy)aniline
CID 13535445
2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
N-[(2-Methylphenyl)sulfanyl]-4-(trifluoromethoxy)aniline
CID 20429527

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline (CID 63592141) is 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)c(OC(F)F)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is SYLWQNLEWABRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-10-6-11(18)13(7-12(10)19-14(16)17)20-8-9-4-2-1-3-5-9/h1-7,14H,8,18H2.
What are the key properties of 2-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline?
2-benzylsulfanyl-4-(difluoromethoxy)-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-benzylsulfanyl-4-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 63592141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).