3-(difluoromethylsulfanyl)-4-methoxyaniline

C8H9F2NOS — CID 131213749

IUPAC3-(difluoromethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1SC(F)F
InChIInChI=1S/C8H9F2NOS/c1-12-6-3-2-5(11)4-7(6)13-8(9)10/h2-4,8H,11H2,1H3
InChIKeyQCQZRPULTMGSHX-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.59
Rot. Bonds3

About 3-(difluoromethylsulfanyl)-4-methoxyaniline

3-(difluoromethylsulfanyl)-4-methoxyaniline (PubChem CID 131213749) has the molecular formula C8H9F2NOS and a molecular weight of 205.23 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-4-methoxyaniline
PubChem CID131213749
Molecular FormulaC8H9F2NOS
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name3-(difluoromethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)cc1SC(F)F
InChIInChI=1S/C8H9F2NOS/c1-12-6-3-2-5(11)4-7(6)13-8(9)10/h2-4,8H,11H2,1H3
InChIKeyQCQZRPULTMGSHX-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.59
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

1-(difluoromethylsulfanyl)-2,4-dimethoxybenzene
CID 82079729
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-(4-fluoro-2-methylanilino)sulfanyl-4-methoxyaniline
CID 156859653
4-methoxy-3-propan-2-yloxyaniline
CID 16785912
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
3-(1-aminopropan-2-yl)-4-methoxyaniline
CID 84657534
4-(3-amino-4-methoxyphenyl)benzene-1,3-diamine
CID 22062010
4-(2-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 61298177
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
N-(5-amino-2-methoxyphenyl)hydroxylamine
CID 20540979
2-(4-amino-2-methoxyphenyl)sulfanylpropanamide
CID 79822587
4-(1,8-difluoro-7-methoxyphenanthren-2-yl)oxybenzene-1,3-diamine
CID 90128846

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-4-methoxyaniline?
The IUPAC name of 3-(difluoromethylsulfanyl)-4-methoxyaniline (CID 131213749) is 3-(difluoromethylsulfanyl)-4-methoxyaniline.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-4-methoxyaniline?
The canonical SMILES for 3-(difluoromethylsulfanyl)-4-methoxyaniline is COc1ccc(N)cc1SC(F)F.
What is the InChIKey of 3-(difluoromethylsulfanyl)-4-methoxyaniline?
The InChIKey is QCQZRPULTMGSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NOS/c1-12-6-3-2-5(11)4-7(6)13-8(9)10/h2-4,8H,11H2,1H3.
What are the key properties of 3-(difluoromethylsulfanyl)-4-methoxyaniline?
3-(difluoromethylsulfanyl)-4-methoxyaniline has a molecular weight of 205.23 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-4-methoxyaniline is sourced from PubChem (CID 131213749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).