4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline

C10H13ClFNS — CID 115882008

IUPAC4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
SMILESCCSCCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNS/c1-2-14-6-5-13-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3
InChIKeyYVSJJPFELUOUHD-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.64
Rot. Bonds5

About 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline

4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline (PubChem CID 115882008) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
PubChem CID115882008
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline
SMILESCCSCCNc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNS/c1-2-14-6-5-13-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3
InChIKeyYVSJJPFELUOUHD-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-ethylsulfanylethyl)-4-methylaniline
CID 115881998
4-chloro-3-fluoro-N-(2-fluoroethyl)aniline
CID 80695979
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
N-(2-ethylsulfanylethyl)-4-propan-2-ylaniline
CID 115882001
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
1-chloro-4-(2-ethylsulfanylethoxy)-2-fluorobenzene
CID 115899258
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
CID 107573015
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
4-chloro-3-fluoro-N-pent-4-ynylaniline
CID 115872006
4-chloro-N-[[(Z)-ethylideneamino]methyl]-3-fluoroaniline
CID 171509214
2-(4-chloro-3-fluoroanilino)-2-methylbutanoic acid
CID 114997572

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline?
The IUPAC name of 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline (CID 115882008) is 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline.
What is the SMILES notation for 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline?
The canonical SMILES for 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline is CCSCCNc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline?
The InChIKey is YVSJJPFELUOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-2-14-6-5-13-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline?
4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline has a molecular weight of 233.74 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-ethylsulfanylethyl)-3-fluoroaniline is sourced from PubChem (CID 115882008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).