3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline

C11H14Cl2FNS — CID 107573015

IUPAC3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
SMILESCCSCCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H14Cl2FNS/c1-2-16-5-3-4-15-8-6-9(12)11(14)10(13)7-8/h6-7,15H,2-5H2,1H3
InChIKeyVHNAGQOYBZVLCQ-UHFFFAOYSA-N
MW282.21 g/mol
LogP4.69
Rot. Bonds6

About 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline

3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline (PubChem CID 107573015) has the molecular formula C11H14Cl2FNS and a molecular weight of 282.21 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
PubChem CID107573015
Molecular FormulaC11H14Cl2FNS
Molecular Weight282.21 g/mol
Exact Mass281.02
IUPAC Name3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline
SMILESCCSCCCNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H14Cl2FNS/c1-2-16-5-3-4-15-8-6-9(12)11(14)10(13)7-8/h6-7,15H,2-5H2,1H3
InChIKeyVHNAGQOYBZVLCQ-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.21
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-chloro-4-fluoroaniline
CID 28877010
(3,5-Dichloro-phenyl)-isopropyl-amine
CID 2758170
3-chloro-N-ethyl-4-fluoroaniline
CID 14202482
3,5-dichloro-N-(2,2,2-trifluoroethyl)aniline
CID 30051717
3-chloro-4-fluoro-N-methylaniline hydrochloride
CID 71758224
3,5-dichloro-N-cyclopropylaniline
CID 82539878
3-chloro-4-fluoro-N-hexylaniline
CID 10263229
(3-Chloro-5-fluorophenyl)ethylamine
CID 6424388
3-chloro-4-fluoro-N-(2-methylpropyl)aniline
CID 28938369
1-(3-Chloro-4-fluorophenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2442676
N-(3-ethylsulfanylpropyl)-4-fluoroaniline
CID 12850647
3-chloro-4-fluoro-N-(propan-2-yl)aniline
CID 13423544

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline (CID 107573015) is 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline is CCSCCCNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
The InChIKey is VHNAGQOYBZVLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2FNS/c1-2-16-5-3-4-15-8-6-9(12)11(14)10(13)7-8/h6-7,15H,2-5H2,1H3.
What are the key properties of 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline?
3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline has a molecular weight of 282.21 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-ethylsulfanylpropyl)-4-fluoroaniline is sourced from PubChem (CID 107573015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).