4-(4-butylsulfanylphenyl)-2-fluoroaniline

C16H18FNS — CID 11022138

IUPAC4-(4-butylsulfanylphenyl)-2-fluoroaniline
SMILESCCCCSc1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C16H18FNS/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10,18H2,1H3
InChIKeyHVOIOQMNWDGXNB-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.97
Rot. Bonds5

About 4-(4-butylsulfanylphenyl)-2-fluoroaniline

4-(4-butylsulfanylphenyl)-2-fluoroaniline (PubChem CID 11022138) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-(4-butylsulfanylphenyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(4-butylsulfanylphenyl)-2-fluoroaniline
PubChem CID11022138
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name4-(4-butylsulfanylphenyl)-2-fluoroaniline
SMILESCCCCSc1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C16H18FNS/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10,18H2,1H3
InChIKeyHVOIOQMNWDGXNB-UHFFFAOYSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylsulfanylphenyl)-2-fluoroaniline?
The IUPAC name of 4-(4-butylsulfanylphenyl)-2-fluoroaniline (CID 11022138) is 4-(4-butylsulfanylphenyl)-2-fluoroaniline.
What is the SMILES notation for 4-(4-butylsulfanylphenyl)-2-fluoroaniline?
The canonical SMILES for 4-(4-butylsulfanylphenyl)-2-fluoroaniline is CCCCSc1ccc(-c2ccc(N)c(F)c2)cc1.
What is the InChIKey of 4-(4-butylsulfanylphenyl)-2-fluoroaniline?
The InChIKey is HVOIOQMNWDGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-2-3-10-19-14-7-4-12(5-8-14)13-6-9-16(18)15(17)11-13/h4-9,11H,2-3,10,18H2,1H3.
What are the key properties of 4-(4-butylsulfanylphenyl)-2-fluoroaniline?
4-(4-butylsulfanylphenyl)-2-fluoroaniline has a molecular weight of 275.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylsulfanylphenyl)-2-fluoroaniline is sourced from PubChem (CID 11022138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).