4-(2-ethylhexylsulfanyl)-3-fluoroaniline

C14H22FNS — CID 55222614

IUPAC4-(2-ethylhexylsulfanyl)-3-fluoroaniline
SMILESCCCCC(CC)CSc1ccc(N)cc1F
InChIInChI=1S/C14H22FNS/c1-3-5-6-11(4-2)10-17-14-8-7-12(16)9-13(14)15/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyRRQCEBJGRZODGT-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.72
Rot. Bonds7

About 4-(2-ethylhexylsulfanyl)-3-fluoroaniline

4-(2-ethylhexylsulfanyl)-3-fluoroaniline (PubChem CID 55222614) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 4-(2-ethylhexylsulfanyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(2-ethylhexylsulfanyl)-3-fluoroaniline
PubChem CID55222614
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name4-(2-ethylhexylsulfanyl)-3-fluoroaniline
SMILESCCCCC(CC)CSc1ccc(N)cc1F
InChIInChI=1S/C14H22FNS/c1-3-5-6-11(4-2)10-17-14-8-7-12(16)9-13(14)15/h7-9,11H,3-6,10,16H2,1-2H3
InChIKeyRRQCEBJGRZODGT-UHFFFAOYSA-N
XLogP4.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylsulfanyl)-3-fluoroaniline?
The IUPAC name of 4-(2-ethylhexylsulfanyl)-3-fluoroaniline (CID 55222614) is 4-(2-ethylhexylsulfanyl)-3-fluoroaniline.
What is the SMILES notation for 4-(2-ethylhexylsulfanyl)-3-fluoroaniline?
The canonical SMILES for 4-(2-ethylhexylsulfanyl)-3-fluoroaniline is CCCCC(CC)CSc1ccc(N)cc1F.
What is the InChIKey of 4-(2-ethylhexylsulfanyl)-3-fluoroaniline?
The InChIKey is RRQCEBJGRZODGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-3-5-6-11(4-2)10-17-14-8-7-12(16)9-13(14)15/h7-9,11H,3-6,10,16H2,1-2H3.
What are the key properties of 4-(2-ethylhexylsulfanyl)-3-fluoroaniline?
4-(2-ethylhexylsulfanyl)-3-fluoroaniline has a molecular weight of 255.40 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylsulfanyl)-3-fluoroaniline is sourced from PubChem (CID 55222614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).