4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline

C17H20FNOS — CID 79130161

IUPAC4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
SMILESCc1ccc(C)c(OCCCSc2ccc(N)c(F)c2)c1
InChIInChI=1S/C17H20FNOS/c1-12-4-5-13(2)17(10-12)20-8-3-9-21-14-6-7-16(19)15(18)11-14/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKeyPVJVHFHUFHOPHW-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.59
Rot. Bonds6

About 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline

4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline (PubChem CID 79130161) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
PubChem CID79130161
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC Name4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline
SMILESCc1ccc(C)c(OCCCSc2ccc(N)c(F)c2)c1
InChIInChI=1S/C17H20FNOS/c1-12-4-5-13(2)17(10-12)20-8-3-9-21-14-6-7-16(19)15(18)11-14/h4-7,10-11H,3,8-9,19H2,1-2H3
InChIKeyPVJVHFHUFHOPHW-UHFFFAOYSA-N
XLogP4.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
2-[3-(2,5-dimethylphenoxy)propylsulfanyl]propan-1-amine
CID 66220083
1,4-dimethyl-2-pentoxybenzene
CID 59184214
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
2-fluoro-4-[(2,4,6-trimethylphenyl)methylsulfanyl]aniline
CID 79140937
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
CID 66226314
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79141816
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline?
The IUPAC name of 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline (CID 79130161) is 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline is Cc1ccc(C)c(OCCCSc2ccc(N)c(F)c2)c1.
What is the InChIKey of 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline?
The InChIKey is PVJVHFHUFHOPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-12-4-5-13(2)17(10-12)20-8-3-9-21-14-6-7-16(19)15(18)11-14/h4-7,10-11H,3,8-9,19H2,1-2H3.
What are the key properties of 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline?
4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline has a molecular weight of 305.42 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 79130161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).